1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one

C27H23F3N6O2 — CID 170960242

IUPAC1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one
SMILESCn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCCC5C(F)(F)F)c5ccccc54)cc3)cncc21
InChIInChI=1S/C27H23F3N6O2/c1-33-23-15-31-13-19(20(23)14-32-33)17-8-10-18(11-9-17)36-22-6-3-2-5-21(22)35(26(36)38)16-25(37)34-12-4-7-24(34)27(28,29)30/h2-3,5-6,8-11,13-15,24H,4,7,12,16H2,1H3
InChIKeySXTAQGDRXUMPMC-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.29
Rot. Bonds4

About 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one

1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one (PubChem CID 170960242) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one
PubChem CID170960242
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one
SMILESCn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCCC5C(F)(F)F)c5ccccc54)cc3)cncc21
InChIInChI=1S/C27H23F3N6O2/c1-33-23-15-31-13-19(20(23)14-32-33)17-8-10-18(11-9-17)36-22-6-3-2-5-21(22)35(26(36)38)16-25(37)34-12-4-7-24(34)27(28,29)30/h2-3,5-6,8-11,13-15,24H,4,7,12,16H2,1H3
InChIKeySXTAQGDRXUMPMC-UHFFFAOYSA-N
XLogP4.29
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one (CID 170960242) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one is Cn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCCC5C(F)(F)F)c5ccccc54)cc3)cncc21.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one?
The InChIKey is SXTAQGDRXUMPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-33-23-15-31-13-19(20(23)14-32-33)17-8-10-18(11-9-17)36-22-6-3-2-5-21(22)35(26(36)38)16-25(37)34-12-4-7-24(34)27(28,29)30/h2-3,5-6,8-11,13-15,24H,4,7,12,16H2,1H3.
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one has a molecular weight of 520.52 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 170960242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).