4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile

C76H67F8N13O3 — CID 167543785

IUPAC4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
SMILESCC(F)(F)c1ccc(F)c(CC2(C#N)CCN(C(=O)c3cccnc3-c3ccncc3)CC2)c1.C[C@H](c1ccc(C(F)(F)F)cc1F)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.Cc1ccc(CC2(C#N)CCN(C(=O)c3cccnc3-c3ccncc3)CC2)c(F)c1
InChIInChI=1S/C26H23F3N4O.C25H21F4N5O.C25H23FN4O/c1-25(28,29)20-4-5-22(27)19(15-20)16-26(17-30)8-13-33(14-9-26)24(34)21-3-2-10-32-23(21)18-6-11-31-12-7-18;1-16(18-5-4-17(13-20(18)26)25(27,28)29)24(14-30)7-11-34(12-8-24)23(35)19-3-2-9-32-22(19)21-6-10-31-15-33-21;1-18-4-5-20(22(26)15-18)16-25(17-27)8-13-30(14-9-25)24(31)21-3-2-10-29-23(21)19-6-11-28-12-7-19/h2-7,10-12,15H,8-9,13-14,16H2,1H3;2-6,9-10,13,15-16H,7-8,11-12H2,1H3;2-7,10-12,15H,8-9,13-14,16H2,1H3/t;16-;/m.1./s1
InChIKeyBNMVPHOHHMARBI-RRKCIKGYSA-N
MW1362.44 g/mol
LogP15.21
Rot. Bonds13

About 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile

4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile (PubChem CID 167543785) has the molecular formula C76H67F8N13O3 and a molecular weight of 1362.44 g/mol. Its IUPAC name is 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
PubChem CID167543785
Molecular FormulaC76H67F8N13O3
Molecular Weight1362.44 g/mol
Exact Mass1361.54
IUPAC Name4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile
SMILESCC(F)(F)c1ccc(F)c(CC2(C#N)CCN(C(=O)c3cccnc3-c3ccncc3)CC2)c1.C[C@H](c1ccc(C(F)(F)F)cc1F)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.Cc1ccc(CC2(C#N)CCN(C(=O)c3cccnc3-c3ccncc3)CC2)c(F)c1
InChIInChI=1S/C26H23F3N4O.C25H21F4N5O.C25H23FN4O/c1-25(28,29)20-4-5-22(27)19(15-20)16-26(17-30)8-13-33(14-9-26)24(34)21-3-2-10-32-23(21)18-6-11-31-12-7-18;1-16(18-5-4-17(13-20(18)26)25(27,28)29)24(14-30)7-11-34(12-8-24)23(35)19-3-2-9-32-22(19)21-6-10-31-15-33-21;1-18-4-5-20(22(26)15-18)16-25(17-27)8-13-30(14-9-25)24(31)21-3-2-10-29-23(21)19-6-11-28-12-7-19/h2-7,10-12,15H,8-9,13-14,16H2,1H3;2-6,9-10,13,15-16H,7-8,11-12H2,1H3;2-7,10-12,15H,8-9,13-14,16H2,1H3/t;16-;/m.1./s1
InChIKeyBNMVPHOHHMARBI-RRKCIKGYSA-N
XLogP15.21
TPSA222.53 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001362.44
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile with MolForge

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Related Compounds

2-(5-(2-Fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-6-phenylpyridin-3-yl)pyrimidine-5-carboxamide
CID 118393458
2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxopyrido[2,3-d]pyrimidin-1-yl]-N-(1-pyrimidin-4-ylpiperidin-4-yl)-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 49797848
5-(2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-6-phenyl-N-(pyridin-3-ylmethyl)nicotinamide
CID 118392405
5''-(2-fluoro-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamido)-N-methyl-6''-phenyl-[2,3''-bipyridine]-5-carboxamide
CID 118411479
[4-Fluoro-4-[(5-methyl-2-pyridinyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385551
[4-Fluoro-4-[(2,4,6-trifluorophenyl)methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385552
[4-Fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385607
[4-Fluoro-4-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385639
[4-Fluoro-4-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385653
[4-Fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385662
[4-Fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385675
[4-[(3,5-Difluorophenyl)methyl]-4-fluoropiperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
CID 163385695

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
The IUPAC name of 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile (CID 167543785) is 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile.
What is the SMILES notation for 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
The canonical SMILES for 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile is CC(F)(F)c1ccc(F)c(CC2(C#N)CCN(C(=O)c3cccnc3-c3ccncc3)CC2)c1.C[C@H](c1ccc(C(F)(F)F)cc1F)C1(C#N)CCN(C(=O)c2cccnc2-c2ccncn2)CC1.Cc1ccc(CC2(C#N)CCN(C(=O)c3cccnc3-c3ccncc3)CC2)c(F)c1.
What is the InChIKey of 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
The InChIKey is BNMVPHOHHMARBI-RRKCIKGYSA-N. The full InChI is InChI=1S/C26H23F3N4O.C25H21F4N5O.C25H23FN4O/c1-25(28,29)20-4-5-22(27)19(15-20)16-26(17-30)8-13-33(14-9-26)24(34)21-3-2-10-32-23(21)18-6-11-31-12-7-18;1-16(18-5-4-17(13-20(18)26)25(27,28)29)24(14-30)7-11-34(12-8-24)23(35)19-3-2-9-32-22(19)21-6-10-31-15-33-21;1-18-4-5-20(22(26)15-18)16-25(17-27)8-13-30(14-9-25)24(31)21-3-2-10-29-23(21)19-6-11-28-12-7-19/h2-7,10-12,15H,8-9,13-14,16H2,1H3;2-6,9-10,13,15-16H,7-8,11-12H2,1H3;2-7,10-12,15H,8-9,13-14,16H2,1H3/t;16-;/m.1./s1.
What are the key properties of 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile?
4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile has a molecular weight of 1362.44 g/mol, XLogP of 15.21, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(2-fluoro-4-methylphenyl)methyl]-1-(2-pyridin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile;4-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-1-(2-pyrimidin-4-ylpyridine-3-carbonyl)piperidine-4-carbonitrile is sourced from PubChem (CID 167543785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).