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

C25H22ClF2N7O — CID 170388898

IUPAC1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2nc(C#Cc3cc4ncn(CC)c4cc3Cl)c3c(N)nccc32)C[C@@H]1C(F)F
InChIInChI=1S/C25H22ClF2N7O/c1-3-22(36)34-12-15(10-21(34)24(27)28)35-19-7-8-30-25(29)23(19)17(32-35)6-5-14-9-18-20(11-16(14)26)33(4-2)13-31-18/h3,7-9,11,13,15,21,24H,1,4,10,12H2,2H3,(H2,29,30)/t15?,21-/m1/s1
InChIKeyBOPFQMXUMKUMNC-MZVUKIKXSA-N
MW509.95 g/mol
LogP4.03
Rot. Bonds4

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

1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170388898) has the molecular formula C25H22ClF2N7O and a molecular weight of 509.95 g/mol. Its IUPAC name is 1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID170388898
Molecular FormulaC25H22ClF2N7O
Molecular Weight509.95 g/mol
Exact Mass509.15
IUPAC Name1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(n2nc(C#Cc3cc4ncn(CC)c4cc3Cl)c3c(N)nccc32)C[C@@H]1C(F)F
InChIInChI=1S/C25H22ClF2N7O/c1-3-22(36)34-12-15(10-21(34)24(27)28)35-19-7-8-30-25(29)23(19)17(32-35)6-5-14-9-18-20(11-16(14)26)33(4-2)13-31-18/h3,7-9,11,13,15,21,24H,1,4,10,12H2,2H3,(H2,29,30)/t15?,21-/m1/s1
InChIKeyBOPFQMXUMKUMNC-MZVUKIKXSA-N
XLogP4.03
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.95
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-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-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 170388898) is 1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-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-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-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-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(n2nc(C#Cc3cc4ncn(CC)c4cc3Cl)c3c(N)nccc32)C[C@@H]1C(F)F.
What is the InChIKey of 1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BOPFQMXUMKUMNC-MZVUKIKXSA-N. The full InChI is InChI=1S/C25H22ClF2N7O/c1-3-22(36)34-12-15(10-21(34)24(27)28)35-19-7-8-30-25(29)23(19)17(32-35)6-5-14-9-18-20(11-16(14)26)33(4-2)13-31-18/h3,7-9,11,13,15,21,24H,1,4,10,12H2,2H3,(H2,29,30)/t15?,21-/m1/s1.
What are the key properties of 1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-2-(difluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-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 509.95 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[4-amino-3-[2-(6-chloro-1-ethylbenzimidazol-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 170388898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).