1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

About 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162382057) has the molecular formula C24H21F2N7O and a molecular weight of 461.48 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID	162382057
Molecular Formula	C24H21F2N7O
Molecular Weight	461.48 g/mol
Exact Mass	461.18
IUPAC Name	1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILES	C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C)c4cc3F)c3c(N)nccc32)C[C@@H]1CF
InChI	InChI=1S/C24H21F2N7O/c1-3-22(34)32-12-16(9-15(32)11-25)33-20-6-7-28-24(27)23(20)18(30-33)5-4-14-8-19-21(10-17(14)26)31(2)13-29-19/h3,6-8,10,13,15-16H,1,9,11-12H2,2H3,(H2,27,28)/t15-,16+/m1/s1
InChIKey	GFSGUVCNXFAISM-CVEARBPZSA-N
XLogP	2.74
TPSA	94.86 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162382057) is 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C)c4cc3F)c3c(N)nccc32)C[C@@H]1CF.

What is the InChIKey of 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is GFSGUVCNXFAISM-CVEARBPZSA-N. The full InChI is InChI=1S/C24H21F2N7O/c1-3-22(34)32-12-16(9-15(32)11-25)33-20-6-7-28-24(27)23(20)18(30-33)5-4-14-8-19-21(10-17(14)26)31(2)13-29-19/h3,6-8,10,13,15-16H,1,9,11-12H2,2H3,(H2,27,28)/t15-,16+/m1/s1.

What are the key properties of 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?

1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 461.48 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S)-4-[4-amino-3-[2-(6-fluoro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162382057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).