N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide

C27H27ClF2N4O2 — CID 175060337

IUPACN-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(C=C3CCN(C(=O)C4CCC(F)(F)C4)CC3)c2C)cc1C#N
InChIInChI=1S/C27H27ClF2N4O2/c1-16-20(9-18-4-7-34(8-5-18)26(36)19-3-6-27(29,30)13-19)11-23(28)12-24(16)33-25(35)22-10-21(14-31)17(2)32-15-22/h9-12,15,19H,3-8,13H2,1-2H3,(H,33,35)
InChIKeySOIHGOKPGYBBFK-UHFFFAOYSA-N
MW512.99 g/mol
LogP5.92
Rot. Bonds4

About N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide

N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide (PubChem CID 175060337) has the molecular formula C27H27ClF2N4O2 and a molecular weight of 512.99 g/mol. Its IUPAC name is N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
PubChem CID175060337
Molecular FormulaC27H27ClF2N4O2
Molecular Weight512.99 g/mol
Exact Mass512.18
IUPAC NameN-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(C=C3CCN(C(=O)C4CCC(F)(F)C4)CC3)c2C)cc1C#N
InChIInChI=1S/C27H27ClF2N4O2/c1-16-20(9-18-4-7-34(8-5-18)26(36)19-3-6-27(29,30)13-19)11-23(28)12-24(16)33-25(35)22-10-21(14-31)17(2)32-15-22/h9-12,15,19H,3-8,13H2,1-2H3,(H,33,35)
InChIKeySOIHGOKPGYBBFK-UHFFFAOYSA-N
XLogP5.92
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.99
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 90203795
(4-Chloro-2-methylphenyl)-[1-(6-methylpyridine-3-carbonyl)piperidin-3-yl]methanone
CID 24793808
US9951071, Example 33
CID 90060362
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 169174342
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-(4-cyanophenyl)pyridine-3-carboxamide
CID 169174356
N-[3-chloro-5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-5-cyanopyridine-3-carboxamide
CID 169174359
[4-[1-Amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
CID 59009376
N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[2-fluoro-3-(trifluoromethyl)phenyl]acetamide
CID 59585586
N-[6-chloro-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 59585819
3-amino-N-[(6-tert-butylpyridin-3-yl)methyl]-5-chloro-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 67017840
N-[5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 69188369
5-[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[[5-(trifluoromethyl)-1,2-dihydropyridin-2-yl]amino]methyl]pyrrolidine-1-carbonyl]pyridine-2-carbonitrile
CID 70856944

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide (CID 175060337) is N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide is Cc1ncc(C(=O)Nc2cc(Cl)cc(C=C3CCN(C(=O)C4CCC(F)(F)C4)CC3)c2C)cc1C#N.
What is the InChIKey of N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide?
The InChIKey is SOIHGOKPGYBBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N4O2/c1-16-20(9-18-4-7-34(8-5-18)26(36)19-3-6-27(29,30)13-19)11-23(28)12-24(16)33-25(35)22-10-21(14-31)17(2)32-15-22/h9-12,15,19H,3-8,13H2,1-2H3,(H,33,35).
What are the key properties of N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide?
N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide has a molecular weight of 512.99 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 175060337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).