(2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

C28H29FN6O4S — CID 53340405

IUPAC(2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1[C@@H]2CC[C@@H]1CC(c1nc3c(-c4ccc(-c5ccc(F)cc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C28H29FN6O4S/c1-15(36)28(37)34-20-8-9-21(34)12-18(11-20)24-25(40(2,38)39)26(30)35-27(33-24)22(14-32-35)17-5-10-23(31-13-17)16-3-6-19(29)7-4-16/h3-7,10,13-15,18,20-21,36H,8-9,11-12,30H2,1-2H3/t15-,20-,21-/m1/s1
InChIKeyOJNXCFPZKKJGRQ-IPHXSNPTSA-N
MW564.64 g/mol
LogP3.20
Rot. Bonds5

About (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one

(2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (PubChem CID 53340405) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
PubChem CID53340405
Molecular FormulaC28H29FN6O4S
Molecular Weight564.64 g/mol
Exact Mass564.20
IUPAC Name(2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one
SMILESC[C@@H](O)C(=O)N1[C@@H]2CC[C@@H]1CC(c1nc3c(-c4ccc(-c5ccc(F)cc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2
InChIInChI=1S/C28H29FN6O4S/c1-15(36)28(37)34-20-8-9-21(34)12-18(11-20)24-25(40(2,38)39)26(30)35-27(33-24)22(14-32-35)17-5-10-23(31-13-17)16-3-6-19(29)7-4-16/h3-7,10,13-15,18,20-21,36H,8-9,11-12,30H2,1-2H3/t15-,20-,21-/m1/s1
InChIKeyOJNXCFPZKKJGRQ-IPHXSNPTSA-N
XLogP3.20
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one with MolForge

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Related Compounds

Propan-2-yl 4-[6-(2,5-difluoro-4-methylsulfonylphenyl)pyrazolo[5,4-b]pyridin-1-yl]piperidine-1-carboxylate
CID 168282787
1-[4-[2-Amino-10-(6-fluoroquinolin-3-yl)-4-methyl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-6-yl]piperidin-1-yl]-2-hydroxyethanone
CID 56960963
(2S)-1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 58335805
1-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 67028684
4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide
CID 67294349
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294381
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294395
[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 67294413
(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67294438
(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-N-ethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 67294458
1-[(1S,5R)-3-[6-acetyl-7-amino-3-[6-(fluoromethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone
CID 67294464
1-[(1R,5S)-3-[7-amino-6-methylsulfonyl-3-[6-(5-methyl-1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3,3,3-trifluoro-2-hydroxypropan-1-one
CID 67294480

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The IUPAC name of (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one (CID 53340405) is (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The canonical SMILES for (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is C[C@@H](O)C(=O)N1[C@@H]2CC[C@@H]1CC(c1nc3c(-c4ccc(-c5ccc(F)cc5)nc4)cnn3c(N)c1S(C)(=O)=O)C2.
What is the InChIKey of (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
The InChIKey is OJNXCFPZKKJGRQ-IPHXSNPTSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-15(36)28(37)34-20-8-9-21(34)12-18(11-20)24-25(40(2,38)39)26(30)35-27(33-24)22(14-32-35)17-5-10-23(31-13-17)16-3-6-19(29)7-4-16/h3-7,10,13-15,18,20-21,36H,8-9,11-12,30H2,1-2H3/t15-,20-,21-/m1/s1.
What are the key properties of (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one?
(2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one has a molecular weight of 564.64 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1R,5R)-3-[7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 53340405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).