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

C27H29ClN4O2 — CID 157459613

IUPACN-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
SMILESCc1cc(Cl)cc(C=C2CCN(C(=O)CC3CCC3)CC2)c1NC(=O)c1cnc(C)c(C#N)c1
InChIInChI=1S/C27H29ClN4O2/c1-17-10-24(28)14-21(26(17)31-27(34)23-13-22(15-29)18(2)30-16-23)11-20-6-8-32(9-7-20)25(33)12-19-4-3-5-19/h10-11,13-14,16,19H,3-9,12H2,1-2H3,(H,31,34)
InChIKeyBTTNZGQTFIYTBH-UHFFFAOYSA-N
MW477.01 g/mol
LogP5.67
Rot. Bonds5

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

N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide (PubChem CID 157459613) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
PubChem CID157459613
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC NameN-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
SMILESCc1cc(Cl)cc(C=C2CCN(C(=O)CC3CCC3)CC2)c1NC(=O)c1cnc(C)c(C#N)c1
InChIInChI=1S/C27H29ClN4O2/c1-17-10-24(28)14-21(26(17)31-27(34)23-13-22(15-29)18(2)30-16-23)11-20-6-8-32(9-7-20)25(33)12-19-4-3-5-19/h10-11,13-14,16,19H,3-9,12H2,1-2H3,(H,31,34)
InChIKeyBTTNZGQTFIYTBH-UHFFFAOYSA-N
XLogP5.67
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[2-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-4-fluoro-6-methylphenyl]-6-methylpyridine-3-carboxamide
CID 158232918
N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 155227931
N-[5-chloro-3-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 175060337
5-chloro-N-[3-[[1-(2-cyclopropylacetyl)piperidin-4-ylidene]methyl]-5-fluoro-2-methylphenyl]-6-methylpyridine-3-carboxamide
CID 155212140
1-[4-[[5-chloro-2-methyl-3-(methylamino)phenyl]methylidene]piperidin-1-yl]-2-cyclobutylethanone
CID 155227950
N-[4-chloro-2-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-1-cyclopropyl-6-oxopyridazine-4-carboxamide
CID 159772874
N-[4-chloro-2-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-3-cyanobenzamide
CID 160962067
N-[5-chloro-3-[[1-(cyclopentanecarbonyl)piperidin-4-ylidene]methyl]-2-methylphenyl]-5-cyanopyridine-3-carboxamide
CID 155228058
5-chloro-N-[5-chloro-2-(methylamino)-3-(piperidin-4-ylidenemethyl)phenyl]-6-methylpyridine-3-carboxamide;hydrochloride
CID 155212074
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 118550190
6-fluoro-8-methyl-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 133317309
3-chloro-N-[6-cyano-2-[4-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperidin-1-yl]-3-pyridinyl]benzamide
CID 67341111

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide (CID 157459613) is N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide is Cc1cc(Cl)cc(C=C2CCN(C(=O)CC3CCC3)CC2)c1NC(=O)c1cnc(C)c(C#N)c1.
What is the InChIKey of N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide?
The InChIKey is BTTNZGQTFIYTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-17-10-24(28)14-21(26(17)31-27(34)23-13-22(15-29)18(2)30-16-23)11-20-6-8-32(9-7-20)25(33)12-19-4-3-5-19/h10-11,13-14,16,19H,3-9,12H2,1-2H3,(H,31,34).
What are the key properties of N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide?
N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide has a molecular weight of 477.01 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[[1-(2-cyclobutylacetyl)piperidin-4-ylidene]methyl]-6-methylphenyl]-5-cyano-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 157459613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).