4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile

C27H29FN6O2 — CID 138489305

IUPAC4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
SMILESCOc1cc(N2CCCC2)ccc1-n1nc(C(=O)N2CCC[C@@H](N)C2)cc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C27H29FN6O2/c1-36-26-14-21(32-10-2-3-11-32)8-9-24(26)34-25(18-6-7-19(16-29)22(28)13-18)15-23(31-34)27(35)33-12-4-5-20(30)17-33/h6-9,13-15,20H,2-5,10-12,17,30H2,1H3/t20-/m1/s1
InChIKeyRQZOPXXILMUBRW-HXUWFJFHSA-N
MW488.57 g/mol
LogP3.72
Rot. Bonds5

About 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile

4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile (PubChem CID 138489305) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
PubChem CID138489305
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
SMILESCOc1cc(N2CCCC2)ccc1-n1nc(C(=O)N2CCC[C@@H](N)C2)cc1-c1ccc(C#N)c(F)c1
InChIInChI=1S/C27H29FN6O2/c1-36-26-14-21(32-10-2-3-11-32)8-9-24(26)34-25(18-6-7-19(16-29)22(28)13-18)15-23(31-34)27(35)33-12-4-5-20(30)17-33/h6-9,13-15,20H,2-5,10-12,17,30H2,1H3/t20-/m1/s1
InChIKeyRQZOPXXILMUBRW-HXUWFJFHSA-N
XLogP3.72
TPSA100.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[(3R)-3-aminoazepane-1-carbonyl]-1-(2-fluoro-4-piperidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile
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4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-fluoro-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]benzonitrile
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4-[3-(3-aminopiperidine-1-carbonyl)-1-(4-cyclopropyl-2-fluorophenyl)pyrazol-5-yl]-2-fluorobenzonitrile
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4-[1-[4-[(3S)-3-chloropyrrolidin-1-yl]-2,6-difluorophenyl]-3-[(3R)-3-(methylamino)piperidine-1-carbonyl]pyrazol-5-yl]-2-fluorobenzonitrile
CID 155762390
(3-aminopiperidin-1-yl)-[5-(4-methoxyphenyl)-1-phenylpyrazol-3-yl]methanone;hydrochloride
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4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]-2-fluorobenzonitrile
CID 138745385
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
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4-[5-[(3S)-3-aminopiperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxo-3-pyridinyl]-2-fluorobenzonitrile
CID 129130555
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile (CID 138489305) is 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile is COc1cc(N2CCCC2)ccc1-n1nc(C(=O)N2CCC[C@@H](N)C2)cc1-c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile?
The InChIKey is RQZOPXXILMUBRW-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-36-26-14-21(32-10-2-3-11-32)8-9-24(26)34-25(18-6-7-19(16-29)22(28)13-18)15-23(31-34)27(35)33-12-4-5-20(30)17-33/h6-9,13-15,20H,2-5,10-12,17,30H2,1H3/t20-/m1/s1.
What are the key properties of 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile?
4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile has a molecular weight of 488.57 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R)-3-aminopiperidine-1-carbonyl]-1-(2-methoxy-4-pyrrolidin-1-ylphenyl)pyrazol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 138489305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).