4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C28H21F5N6O2 — CID 118215025

IUPAC4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC1
InChIInChI=1S/C28H21F5N6O2/c29-20-5-6-21-25(24(20)30)38(27(41)35-21)18-9-13-37(14-10-18)26(40)22-15-23(16-7-11-34-12-8-16)39(36-22)19-3-1-17(2-4-19)28(31,32)33/h1-8,11-12,15,18H,9-10,13-14H2,(H,35,41)
InChIKeyPUXLBANXKZIGHW-UHFFFAOYSA-N
MW568.51 g/mol
LogP5.35
Rot. Bonds4

About 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 118215025) has the molecular formula C28H21F5N6O2 and a molecular weight of 568.51 g/mol. Its IUPAC name is 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID118215025
Molecular FormulaC28H21F5N6O2
Molecular Weight568.51 g/mol
Exact Mass568.16
IUPAC Name4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC1
InChIInChI=1S/C28H21F5N6O2/c29-20-5-6-21-25(24(20)30)38(27(41)35-21)18-9-13-37(14-10-18)26(40)22-15-23(16-7-11-34-12-8-16)39(36-22)19-3-1-17(2-4-19)28(31,32)33/h1-8,11-12,15,18H,9-10,13-14H2,(H,35,41)
InChIKeyPUXLBANXKZIGHW-UHFFFAOYSA-N
XLogP5.35
TPSA88.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-2-carboxamide
CID 16192366
US10889564, Example 1
CID 24819270
US10889564, Example 3
CID 42216319
N-[(4R)-1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-pyridinecarboxamide
CID 42288156
7-Ethyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117821004
(7S)-7-methyl-3-(2-methylpyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117824335
3-[4-[(4-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118146814
3-[4-[(2-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118146849
3-[4-[(3-fluorophenyl)carbamoylamino]pyrazol-1-yl]-N-(6-methyl-3-pyridinyl)benzamide
CID 118146984
US9951086, Example 30
CID 118172870
US9951086, Example 28
CID 118172944
US9951086, Example 87
CID 118173145

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 118215025) is 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=C(c1cc(-c2ccncc2)n(-c2ccc(C(F)(F)F)cc2)n1)N1CCC(n2c(=O)[nH]c3ccc(F)c(F)c32)CC1.
What is the InChIKey of 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is PUXLBANXKZIGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F5N6O2/c29-20-5-6-21-25(24(20)30)38(27(41)35-21)18-9-13-37(14-10-18)26(40)22-15-23(16-7-11-34-12-8-16)39(36-22)19-3-1-17(2-4-19)28(31,32)33/h1-8,11-12,15,18H,9-10,13-14H2,(H,35,41).
What are the key properties of 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?
4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 568.51 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3-[1-[5-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 118215025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).