(4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide

C110H120F10N30O10 — CID 167531848

IUPAC(4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
SMILES[2H]C1([2H])CC[C@H](c2cc(F)ccc2F)N1c1ccn2ncc(NC(=O)N3C([2H])([2H])C[C@H](O)C3([2H])C)c2n1.[2H]C1([2H])C[C@H](O)C([2H])(C)N1C(=O)Nc1cnn2ccc(N3CCC([2H])([2H])[C@]3([2H])c3cc(F)ccc3F)nc12.[2H]C1([2H])C[C@H](O)C([2H])(C)N1C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.[2H]C1([2H])C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=O)N4C([2H])([2H])C[C@H](O)C4([2H])C)c3n2)C1.[2H]C1([2H])N(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C([2H])(C)[C@@]([2H])(O)C1([2H])[2H]
InChIInChI=1S/5C22H24F2N6O2/c5*1-13-19(31)6-9-28(13)22(32)26-17-12-25-30-10-7-20(27-21(17)30)29-8-2-3-18(29)15-11-14(23)4-5-16(15)24/h5*4-5,7,10-13,18-19,31H,2-3,6,8-9H2,1H3,(H,26,32)/t5*13?,18-,19+/m11111/s1/i6D2,9D2,13D,19D;3D2,9D2,13D,18D;8D2,9D2,13D;2D2,9D2,13D;9D2,13D
InChIKeyABQFHAJKXUOXQZ-WTXZWQODSA-N
MW2237.50 g/mol
LogP16.68
Rot. Bonds15

About (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide

(4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 167531848) has the molecular formula C110H120F10N30O10 and a molecular weight of 2237.50 g/mol. Its IUPAC name is (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID167531848
Molecular FormulaC110H120F10N30O10
Molecular Weight2237.50 g/mol
Exact Mass2236.12
IUPAC Name(4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
SMILES[2H]C1([2H])CC[C@H](c2cc(F)ccc2F)N1c1ccn2ncc(NC(=O)N3C([2H])([2H])C[C@H](O)C3([2H])C)c2n1.[2H]C1([2H])C[C@H](O)C([2H])(C)N1C(=O)Nc1cnn2ccc(N3CCC([2H])([2H])[C@]3([2H])c3cc(F)ccc3F)nc12.[2H]C1([2H])C[C@H](O)C([2H])(C)N1C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.[2H]C1([2H])C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=O)N4C([2H])([2H])C[C@H](O)C4([2H])C)c3n2)C1.[2H]C1([2H])N(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C([2H])(C)[C@@]([2H])(O)C1([2H])[2H]
InChIInChI=1S/5C22H24F2N6O2/c5*1-13-19(31)6-9-28(13)22(32)26-17-12-25-30-10-7-20(27-21(17)30)29-8-2-3-18(29)15-11-14(23)4-5-16(15)24/h5*4-5,7,10-13,18-19,31H,2-3,6,8-9H2,1H3,(H,26,32)/t5*13?,18-,19+/m11111/s1/i6D2,9D2,13D,19D;3D2,9D2,13D,18D;8D2,9D2,13D;2D2,9D2,13D;9D2,13D
InChIKeyABQFHAJKXUOXQZ-WTXZWQODSA-N
XLogP16.68
TPSA430.00 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002237.50
LogP ≤ 516.68
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(3S)-3-hydroxy-N-[5-[(2S)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
CID 156673867
(3S)-N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 131983469
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 140791156
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;hydrobromide
CID 140872549
(2S)-4-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]carbamoyl]-2-methylpiperazine-1-carboxylic acid
CID 134279699
2-[[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic acid
CID 58386308
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
CID 67307029
1-tert-butyl-3-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 46188752
1-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-[(1R,2R)-2-hydroxycyclopropyl]urea
CID 162355525
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclobutane-1-carboxamide
CID 67329853
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-methoxyazetidine-1-carboxamide;sulfuric acid
CID 67331500
(1S,4S)-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 58386329

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide (CID 167531848) is (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide is [2H]C1([2H])CC[C@H](c2cc(F)ccc2F)N1c1ccn2ncc(NC(=O)N3C([2H])([2H])C[C@H](O)C3([2H])C)c2n1.[2H]C1([2H])C[C@H](O)C([2H])(C)N1C(=O)Nc1cnn2ccc(N3CCC([2H])([2H])[C@]3([2H])c3cc(F)ccc3F)nc12.[2H]C1([2H])C[C@H](O)C([2H])(C)N1C(=O)Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.[2H]C1([2H])C[C@H](c2cc(F)ccc2F)N(c2ccn3ncc(NC(=O)N4C([2H])([2H])C[C@H](O)C4([2H])C)c3n2)C1.[2H]C1([2H])N(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C([2H])(C)[C@@]([2H])(O)C1([2H])[2H].
What is the InChIKey of (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is ABQFHAJKXUOXQZ-WTXZWQODSA-N. The full InChI is InChI=1S/5C22H24F2N6O2/c5*1-13-19(31)6-9-28(13)22(32)26-17-12-25-30-10-7-20(27-21(17)30)29-8-2-3-18(29)15-11-14(23)4-5-16(15)24/h5*4-5,7,10-13,18-19,31H,2-3,6,8-9H2,1H3,(H,26,32)/t5*13?,18-,19+/m11111/s1/i6D2,9D2,13D,19D;3D2,9D2,13D,18D;8D2,9D2,13D;2D2,9D2,13D;9D2,13D.
What are the key properties of (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide?
(4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 2237.50 g/mol, XLogP of 16.68, 15 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,3,3,4,5-hexadeuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-4-hydroxy-5-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-4,4-dideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(5R)-2,2-dideuterio-5-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-2-methylpyrrolidine-1-carboxamide;(3S)-2,5,5-trideuterio-3-hydroxy-2-methyl-N-[5-[(2R)-2,3,3-trideuterio-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 167531848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).