3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine

C23H23F2N7O — CID 162382193

IUPAC3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3c(F)cc4c(nc(C)n4C)c3F)c3c(N)nccc32)CN1
InChIInChI=1S/C23H23F2N7O/c1-12-29-22-19(31(12)2)9-16(24)15(21(22)25)4-5-17-20-18(6-7-27-23(20)26)32(30-17)14-8-13(11-33-3)28-10-14/h6-7,9,13-14,28H,8,10-11H2,1-3H3,(H2,26,27)/t13-,14+/m1/s1
InChIKeyWFJVFBJIWBIGQZ-KGLIPLIRSA-N
MW451.48 g/mol
LogP2.44
Rot. Bonds3

About 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine

3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine (PubChem CID 162382193) has the molecular formula C23H23F2N7O and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine.

Molecular Properties

Compound Name3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine
PubChem CID162382193
Molecular FormulaC23H23F2N7O
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine
SMILESCOC[C@H]1C[C@H](n2nc(C#Cc3c(F)cc4c(nc(C)n4C)c3F)c3c(N)nccc32)CN1
InChIInChI=1S/C23H23F2N7O/c1-12-29-22-19(31(12)2)9-16(24)15(21(22)25)4-5-17-20-18(6-7-27-23(20)26)32(30-17)14-8-13(11-33-3)28-10-14/h6-7,9,13-14,28H,8,10-11H2,1-3H3,(H2,26,27)/t13-,14+/m1/s1
InChIKeyWFJVFBJIWBIGQZ-KGLIPLIRSA-N
XLogP2.44
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine?
The IUPAC name of 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine (CID 162382193) is 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine.
What is the SMILES notation for 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine?
The canonical SMILES for 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine is COC[C@H]1C[C@H](n2nc(C#Cc3c(F)cc4c(nc(C)n4C)c3F)c3c(N)nccc32)CN1.
What is the InChIKey of 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine?
The InChIKey is WFJVFBJIWBIGQZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H23F2N7O/c1-12-29-22-19(31(12)2)9-16(24)15(21(22)25)4-5-17-20-18(6-7-27-23(20)26)32(30-17)14-8-13(11-33-3)28-10-14/h6-7,9,13-14,28H,8,10-11H2,1-3H3,(H2,26,27)/t13-,14+/m1/s1.
What are the key properties of 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine?
3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine has a molecular weight of 451.48 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-difluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazolo[4,3-c]pyridin-4-amine is sourced from PubChem (CID 162382193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).