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

C28H35N5O3 — CID 162362290

IUPACN-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(C)(C)CC3)cc2)ccc(=O)n1C
InChIInChI=1S/C28H35N5O3/c1-18-22(10-11-24(34)32(18)4)19-6-8-21(9-7-19)30-27(36)25(20-12-15-28(2,3)16-13-20)31-26(35)23-14-17-29-33(23)5/h6-11,14,17,20,25H,12-13,15-16H2,1-5H3,(H,30,36)(H,31,35)/t25-/m0/s1
InChIKeyTZLRQKPZFVTKKI-VWLOTQADSA-N
MW489.62 g/mol
LogP4.05
Rot. Bonds6

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

N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 162362290) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID162362290
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC NameN-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(C)(C)CC3)cc2)ccc(=O)n1C
InChIInChI=1S/C28H35N5O3/c1-18-22(10-11-24(34)32(18)4)19-6-8-21(9-7-19)30-27(36)25(20-12-15-28(2,3)16-13-20)31-26(35)23-14-17-29-33(23)5/h6-11,14,17,20,25H,12-13,15-16H2,1-5H3,(H,30,36)(H,31,35)/t25-/m0/s1
InChIKeyTZLRQKPZFVTKKI-VWLOTQADSA-N
XLogP4.05
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 155907792
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CID 86567422
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CID 58124399
CID 58124399
CID 74983355
CID 74983355
CID 154735174
CID 154735174
CID 9826941
CID 9826941
CID 86280478
CID 86280478
CID 68894304
CID 68894304
CID 716930
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CID 70969900
CID 70969900

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 162362290) is N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(C)(C)CC3)cc2)ccc(=O)n1C.
What is the InChIKey of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is TZLRQKPZFVTKKI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-18-22(10-11-24(34)32(18)4)19-6-8-21(9-7-19)30-27(36)25(20-12-15-28(2,3)16-13-20)31-26(35)23-14-17-29-33(23)5/h6-11,14,17,20,25H,12-13,15-16H2,1-5H3,(H,30,36)(H,31,35)/t25-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 489.62 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4,4-dimethylcyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162362290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).