N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C27H33N5O3 — CID 166871730

IUPACN-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(C)CC3)cc2)ccc(=O)n1C
InChIInChI=1S/C27H33N5O3/c1-17-5-7-20(8-6-17)25(30-26(34)23-15-16-28-32(23)4)27(35)29-21-11-9-19(10-12-21)22-13-14-24(33)31(3)18(22)2/h9-17,20,25H,5-8H2,1-4H3,(H,29,35)(H,30,34)/t17?,20?,25-/m0/s1
InChIKeyJBYPIXYRQRRQDK-ZPZJFZDTSA-N
MW475.59 g/mol
LogP3.66
Rot. Bonds6

About N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 166871730) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID166871730
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC NameN-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(C)CC3)cc2)ccc(=O)n1C
InChIInChI=1S/C27H33N5O3/c1-17-5-7-20(8-6-17)25(30-26(34)23-15-16-28-32(23)4)27(35)29-21-11-9-19(10-12-21)22-13-14-24(33)31(3)18(22)2/h9-17,20,25H,5-8H2,1-4H3,(H,29,35)(H,30,34)/t17?,20?,25-/m0/s1
InChIKeyJBYPIXYRQRRQDK-ZPZJFZDTSA-N
XLogP3.66
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-((4-fluorophenyl)methyl)-1H-indazole-3-carboxamide
CID 58124325
AB-Chminaca
CID 44206133
AB-Pinaca
CID 71301472
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
CID 86567422
5-Fluoro-AB-pinaca, (A+-)-
CID 102144602
App-butinaca
CID 154735174
Adb-chminaca
CID 68894304
1-benzoyl-N-phenyl-1H-pyrazole-3-carboxamide
CID 716930
5-Fluoro-AB-PINACA
CID 91936927
N-(1-(Aminocarbonyl)-2-methylpropyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 70969900
N-((1S)-2-Amino-2-oxo-1-(phenylmethyl)ethyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
CID 44206137
N-(2-amino-5-phenylphenyl)-4-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzamide
CID 25158261

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 166871730) is N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(C)CC3)cc2)ccc(=O)n1C.
What is the InChIKey of N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is JBYPIXYRQRRQDK-ZPZJFZDTSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-17-5-7-20(8-6-17)25(30-26(34)23-15-16-28-32(23)4)27(35)29-21-11-9-19(10-12-21)22-13-14-24(33)31(3)18(22)2/h9-17,20,25H,5-8H2,1-4H3,(H,29,35)(H,30,34)/t17?,20?,25-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-1-(4-methylcyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166871730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).