N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C28H35N5O2 — CID 166871728

IUPACN-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cncc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(C)(C)CC2)cc1
InChIInChI=1S/C28H35N5O2/c1-18-16-29-17-19(2)24(18)20-6-8-22(9-7-20)31-27(35)25(21-10-13-28(3,4)14-11-21)32-26(34)23-12-15-30-33(23)5/h6-9,12,15-17,21,25H,10-11,13-14H2,1-5H3,(H,31,35)(H,32,34)/t25-/m0/s1
InChIKeyJZPQAZHXPWURAW-VWLOTQADSA-N
MW473.62 g/mol
LogP5.05
Rot. Bonds6

About N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 166871728) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID166871728
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC NameN-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cncc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(C)(C)CC2)cc1
InChIInChI=1S/C28H35N5O2/c1-18-16-29-17-19(2)24(18)20-6-8-22(9-7-20)31-27(35)25(21-10-13-28(3,4)14-11-21)32-26(34)23-12-15-30-33(23)5/h6-9,12,15-17,21,25H,10-11,13-14H2,1-5H3,(H,31,35)(H,32,34)/t25-/m0/s1
InChIKeyJZPQAZHXPWURAW-VWLOTQADSA-N
XLogP5.05
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 166871728) is N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1cncc(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(C)(C)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is JZPQAZHXPWURAW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-18-16-29-17-19(2)24(18)20-6-8-22(9-7-20)31-27(35)25(21-10-13-28(3,4)14-11-21)32-26(34)23-12-15-30-33(23)5/h6-9,12,15-17,21,25H,10-11,13-14H2,1-5H3,(H,31,35)(H,32,34)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(3,5-dimethyl-4-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166871728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).