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

C28H25F3N6O2 — CID 170960223

IUPAC1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one
SMILESCn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCCC(C(F)(F)F)C5)c5ccccc54)cc3)cncc21
InChIInChI=1S/C28H25F3N6O2/c1-34-25-15-32-13-21(22(25)14-33-34)18-8-10-20(11-9-18)37-24-7-3-2-6-23(24)36(27(37)39)17-26(38)35-12-4-5-19(16-35)28(29,30)31/h2-3,6-11,13-15,19H,4-5,12,16-17H2,1H3
InChIKeyCDRONGCKHQNJSS-UHFFFAOYSA-N
MW534.54 g/mol
LogP4.54
Rot. Bonds4

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

1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one (PubChem CID 170960223) has the molecular formula C28H25F3N6O2 and a molecular weight of 534.54 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one
PubChem CID170960223
Molecular FormulaC28H25F3N6O2
Molecular Weight534.54 g/mol
Exact Mass534.20
IUPAC Name1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one
SMILESCn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCCC(C(F)(F)F)C5)c5ccccc54)cc3)cncc21
InChIInChI=1S/C28H25F3N6O2/c1-34-25-15-32-13-21(22(25)14-33-34)18-8-10-20(11-9-18)37-24-7-3-2-6-23(24)36(27(37)39)17-26(38)35-12-4-5-19(16-35)28(29,30)31/h2-3,6-11,13-15,19H,4-5,12,16-17H2,1H3
InChIKeyCDRONGCKHQNJSS-UHFFFAOYSA-N
XLogP4.54
TPSA77.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.54
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-[3-(trifluoromethyl)piperidin-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-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one (CID 170960223) is 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-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-[3-(trifluoromethyl)piperidin-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-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one is Cn1ncc2c(-c3ccc(-n4c(=O)n(CC(=O)N5CCCC(C(F)(F)F)C5)c5ccccc54)cc3)cncc21.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one?
The InChIKey is CDRONGCKHQNJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O2/c1-34-25-15-32-13-21(22(25)14-33-34)18-8-10-20(11-9-18)37-24-7-3-2-6-23(24)36(27(37)39)17-26(38)35-12-4-5-19(16-35)28(29,30)31/h2-3,6-11,13-15,19H,4-5,12,16-17H2,1H3.
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one?
1-[4-(1-methylpyrazolo[5,4-c]pyridin-4-yl)phenyl]-3-[2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one has a molecular weight of 534.54 g/mol, XLogP of 4.54, 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-[3-(trifluoromethyl)piperidin-1-yl]ethyl]benzimidazol-2-one is sourced from PubChem (CID 170960223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).