2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile

C26H22ClFN8O — CID 162382231

IUPAC2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(CC)c4c(F)c3Cl)c3c(N)nccc32)C[C@@H]1CC#N
InChIInChI=1S/C26H22ClFN8O/c1-3-21(37)35-13-17(12-16(35)7-9-29)36-20-8-10-31-26(30)22(20)18(33-36)6-5-15-11-19-25(24(28)23(15)27)34(4-2)14-32-19/h3,8,10-11,14,16-17H,1,4,7,12-13H2,2H3,(H2,30,31)/t16-,17-/m0/s1
InChIKeyFRUUXKFMJMWZQK-IRXDYDNUSA-N
MW516.97 g/mol
LogP3.82
Rot. Bonds4

About 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile

2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile (PubChem CID 162382231) has the molecular formula C26H22ClFN8O and a molecular weight of 516.97 g/mol. Its IUPAC name is 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile
PubChem CID162382231
Molecular FormulaC26H22ClFN8O
Molecular Weight516.97 g/mol
Exact Mass516.16
IUPAC Name2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(CC)c4c(F)c3Cl)c3c(N)nccc32)C[C@@H]1CC#N
InChIInChI=1S/C26H22ClFN8O/c1-3-21(37)35-13-17(12-16(35)7-9-29)36-20-8-10-31-26(30)22(20)18(33-36)6-5-15-11-19-25(24(28)23(15)27)34(4-2)14-32-19/h3,8,10-11,14,16-17H,1,4,7,12-13H2,2H3,(H2,30,31)/t16-,17-/m0/s1
InChIKeyFRUUXKFMJMWZQK-IRXDYDNUSA-N
XLogP3.82
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.97
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile (CID 162382231) is 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(CC)c4c(F)c3Cl)c3c(N)nccc32)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile?
The InChIKey is FRUUXKFMJMWZQK-IRXDYDNUSA-N. The full InChI is InChI=1S/C26H22ClFN8O/c1-3-21(37)35-13-17(12-16(35)7-9-29)36-20-8-10-31-26(30)22(20)18(33-36)6-5-15-11-19-25(24(28)23(15)27)34(4-2)14-32-19/h3,8,10-11,14,16-17H,1,4,7,12-13H2,2H3,(H2,30,31)/t16-,17-/m0/s1.
What are the key properties of 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile?
2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile has a molecular weight of 516.97 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-[4-amino-3-[2-(6-chloro-1-ethyl-7-fluorobenzimidazol-5-yl)ethynyl]pyrazolo[4,3-c]pyridin-1-yl]-1-prop-2-enoylpyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 162382231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).