2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole

C32H31F4N7 — CID 166557504

IUPAC2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nc(-c4cc(-c5ccc(F)cc5-c5nncn5C)cc(C5CC5)n4)[nH]c3c2)C1
InChIInChI=1S/C32H31F4N7/c1-18-4-3-9-43(15-18)16-19-10-25(32(34,35)36)29-27(11-19)39-30(40-29)28-13-21(12-26(38-28)20-5-6-20)23-8-7-22(33)14-24(23)31-41-37-17-42(31)2/h7-8,10-14,17-18,20H,3-6,9,15-16H2,1-2H3,(H,39,40)/t18-/m0/s1
InChIKeyPZMXWLOMQYSZRS-SFHVURJKSA-N
MW589.64 g/mol
LogP7.35
Rot. Bonds6

About 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole

2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole (PubChem CID 166557504) has the molecular formula C32H31F4N7 and a molecular weight of 589.64 g/mol. Its IUPAC name is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole
PubChem CID166557504
Molecular FormulaC32H31F4N7
Molecular Weight589.64 g/mol
Exact Mass589.26
IUPAC Name2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole
SMILESC[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nc(-c4cc(-c5ccc(F)cc5-c5nncn5C)cc(C5CC5)n4)[nH]c3c2)C1
InChIInChI=1S/C32H31F4N7/c1-18-4-3-9-43(15-18)16-19-10-25(32(34,35)36)29-27(11-19)39-30(40-29)28-13-21(12-26(38-28)20-5-6-20)23-8-7-22(33)14-24(23)31-41-37-17-42(31)2/h7-8,10-14,17-18,20H,3-6,9,15-16H2,1-2H3,(H,39,40)/t18-/m0/s1
InChIKeyPZMXWLOMQYSZRS-SFHVURJKSA-N
XLogP7.35
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole with MolForge

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Related Compounds

3-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)quinazolin-4-one
CID 171102168
[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-3H-benzimidazol-5-yl]methanol
CID 166557321
4-cyclopropyl-6-[4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-oxo-1H-pyridin-2-yl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 172608468
(1R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[[2-[3-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-7-(trifluoromethyl)-3H-benzimidazol-5-yl]methyl]cyclopentan-1-amine
CID 174031201
6-[6-chloro-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-4-cyclopropyl-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 172608828
2-[(2S)-1-acetylpyrrolidin-2-yl]-5-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-3H-imidazo[4,5-c]pyridin-4-one
CID 172608695
cis-(1S,2R)-2-[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]cyclopentan-1-ol
CID 166557843
4-cyclopropyl-6-[6-(ethylamino)-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-2-[[(3S)-3-methylpiperidin-1-yl]methyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 172608747
4-[2-cyclopropyl-6-[4-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-oxobenzo[cd]indol-1-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 172553406
1-[[[2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-7-(trifluoromethyl)-1,3-benzoxazol-5-yl]methylamino]methyl]cyclopentane-1-carbonitrile
CID 166556323
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxymethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411384
4-[2-[1-(cyclopropylmethyl)pyrazol-4-yl]-6-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
CID 171515524

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole (CID 166557504) is 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole is C[C@H]1CCCN(Cc2cc(C(F)(F)F)c3nc(-c4cc(-c5ccc(F)cc5-c5nncn5C)cc(C5CC5)n4)[nH]c3c2)C1.
What is the InChIKey of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is PZMXWLOMQYSZRS-SFHVURJKSA-N. The full InChI is InChI=1S/C32H31F4N7/c1-18-4-3-9-43(15-18)16-19-10-25(32(34,35)36)29-27(11-19)39-30(40-29)28-13-21(12-26(38-28)20-5-6-20)23-8-7-22(33)14-24(23)31-41-37-17-42(31)2/h7-8,10-14,17-18,20H,3-6,9,15-16H2,1-2H3,(H,39,40)/t18-/m0/s1.
What are the key properties of 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole?
2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 589.64 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopropyl-4-[4-fluoro-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-pyridinyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 166557504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).