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

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

1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170396420) has the molecular formula C24H20ClF2N7O and a molecular weight of 495.92 g/mol. Its IUPAC name is 1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name	1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID	170396420
Molecular Formula	C24H20ClF2N7O
Molecular Weight	495.92 g/mol
Exact Mass	495.14
IUPAC Name	1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILES	C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C)c4cc3Cl)c3c(N)nccc32)CC1C(F)F
InChI	InChI=1S/C24H20ClF2N7O/c1-3-21(35)33-11-14(9-20(33)23(26)27)34-18-6-7-29-24(28)22(18)16(31-34)5-4-13-8-17-19(10-15(13)25)32(2)12-30-17/h3,6-8,10,12,14,20,23H,1,9,11H2,2H3,(H2,28,29)/t14-,20?/m0/s1
InChIKey	XCGJPPFSMWQYAP-PVCZSOGJSA-N
XLogP	3.55
TPSA	94.86 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.92
LogP ≤ 5	3.55
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-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 170396420) is 1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C)c4cc3Cl)c3c(N)nccc32)CC1C(F)F.

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

The InChIKey is XCGJPPFSMWQYAP-PVCZSOGJSA-N. The full InChI is InChI=1S/C24H20ClF2N7O/c1-3-21(35)33-11-14(9-20(33)23(26)27)34-18-6-7-29-24(28)22(18)16(31-34)5-4-13-8-17-19(10-15(13)25)32(2)12-30-17/h3,6-8,10,12,14,20,23H,1,9,11H2,2H3,(H2,28,29)/t14-,20?/m0/s1.

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

1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 495.92 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-4-[4-amino-3-[2-(6-chloro-1-methylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170396420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).