(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane

C47H61BrF2N12O4Sn — CID 163903098

IUPAC(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane
SMILESC.C.C[Sn](C)(C)c1cc([C@H]2CCCN2c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)ccc1F.O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccc(F)c(Br)c3)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C21H22BrFN6O2.C21H22FN6O2.2CH4.3CH3.Sn/c22-15-10-13(3-4-16(15)23)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;22-15-5-3-14(4-6-15)18-2-1-9-27(18)19-8-11-28-20(25-19)17(12-23-28)24-21(30)26-10-7-16(29)13-26;;;;;;/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);3-5,8,11-12,16,18,29H,1-2,7,9-10,13H2,(H,24,30);2*1H4;3*1H3;/t14-,18+;16-,18+;;;;;;/m00....../s1
InChIKeyQLPJOXRRPFKKAN-MIURPMAESA-N
MW1094.70 g/mol
LogP8.20
Rot. Bonds7

About (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane

(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane (PubChem CID 163903098) has the molecular formula C47H61BrF2N12O4Sn and a molecular weight of 1094.70 g/mol. Its IUPAC name is (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane.

Molecular Properties

Compound Name(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane
PubChem CID163903098
Molecular FormulaC47H61BrF2N12O4Sn
Molecular Weight1094.70 g/mol
Exact Mass1094.31
IUPAC Name(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane
SMILESC.C.C[Sn](C)(C)c1cc([C@H]2CCCN2c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)ccc1F.O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccc(F)c(Br)c3)nc12)N1CC[C@H](O)C1
InChIInChI=1S/C21H22BrFN6O2.C21H22FN6O2.2CH4.3CH3.Sn/c22-15-10-13(3-4-16(15)23)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;22-15-5-3-14(4-6-15)18-2-1-9-27(18)19-8-11-28-20(25-19)17(12-23-28)24-21(30)26-10-7-16(29)13-26;;;;;;/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);3-5,8,11-12,16,18,29H,1-2,7,9-10,13H2,(H,24,30);2*1H4;3*1H3;/t14-,18+;16-,18+;;;;;;/m00....../s1
InChIKeyQLPJOXRRPFKKAN-MIURPMAESA-N
XLogP8.20
TPSA172.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.70
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane with MolForge

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Related Compounds

(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;hydrobromide
CID 140872549
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-[2-(2,5-difluoro-4-methylcyclohexa-1,5-dien-1-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 175635229
(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)-3-methyl-N-[5-[(2R)-2-(2-methyl-5-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrrolidine-1-carboxamide
CID 163788782
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxy-3-methylazetidine-1-carboxamide
CID 67307029
(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
N-[5-[2-(2-chloro-5-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxyazetidine-1-carboxamide;sulfuric acid
CID 67329384
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-oxoethoxy]acetamide
CID 172847674
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
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxycyclobutane-1-carboxamide
CID 67329853

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane?
The IUPAC name of (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane (CID 163903098) is (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane.
What is the SMILES notation for (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane?
The canonical SMILES for (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane is C.C.C[Sn](C)(C)c1cc([C@H]2CCCN2c2ccn3ncc(NC(=O)N4CC[C@H](O)C4)c3n2)ccc1F.O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3ccc(F)c(Br)c3)nc12)N1CC[C@H](O)C1.
What is the InChIKey of (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane?
The InChIKey is QLPJOXRRPFKKAN-MIURPMAESA-N. The full InChI is InChI=1S/C21H22BrFN6O2.C21H22FN6O2.2CH4.3CH3.Sn/c22-15-10-13(3-4-16(15)23)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27;22-15-5-3-14(4-6-15)18-2-1-9-27(18)19-8-11-28-20(25-19)17(12-23-28)24-21(30)26-10-7-16(29)13-26;;;;;;/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31);3-5,8,11-12,16,18,29H,1-2,7,9-10,13H2,(H,24,30);2*1H4;3*1H3;/t14-,18+;16-,18+;;;;;;/m00....../s1.
What are the key properties of (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane?
(3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane has a molecular weight of 1094.70 g/mol, XLogP of 8.20, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[(2R)-2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;(3S)-N-[5-[(2R)-2-(4-fluoro-3-trimethylstannylphenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-hydroxypyrrolidine-1-carboxamide;methane is sourced from PubChem (CID 163903098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).