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

C26H29F2N5O3 — CID 162362242

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)-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(F)(F)CC3)cc2)ccc(=O)n1C
InChIInChI=1S/C26H29F2N5O3/c1-16-20(8-9-22(34)32(16)2)17-4-6-19(7-5-17)30-25(36)23(18-10-13-26(27,28)14-11-18)31-24(35)21-12-15-29-33(21)3/h4-9,12,15,18,23H,10-11,13-14H2,1-3H3,(H,30,36)(H,31,35)/t23-/m0/s1
InChIKeyYCANSBCAMOJRRE-QHCPKHFHSA-N
MW497.55 g/mol
LogP3.66
Rot. Bonds6

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

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 162362242) has the molecular formula C26H29F2N5O3 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID162362242
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)-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(F)(F)CC3)cc2)ccc(=O)n1C
InChIInChI=1S/C26H29F2N5O3/c1-16-20(8-9-22(34)32(16)2)17-4-6-19(7-5-17)30-25(36)23(18-10-13-26(27,28)14-11-18)31-24(35)21-12-15-29-33(21)3/h4-9,12,15,18,23H,10-11,13-14H2,1-3H3,(H,30,36)(H,31,35)/t23-/m0/s1
InChIKeyYCANSBCAMOJRRE-QHCPKHFHSA-N
XLogP3.66
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-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-difluorocyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 162362242) is N-[(1S)-1-(4,4-difluorocyclohexyl)-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-difluorocyclohexyl)-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-difluorocyclohexyl)-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(F)(F)CC3)cc2)ccc(=O)n1C.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is YCANSBCAMOJRRE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-16-20(8-9-22(34)32(16)2)17-4-6-19(7-5-17)30-25(36)23(18-10-13-26(27,28)14-11-18)31-24(35)21-12-15-29-33(21)3/h4-9,12,15,18,23H,10-11,13-14H2,1-3H3,(H,30,36)(H,31,35)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 497.55 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)-1-(4,4-difluorocyclohexyl)-2-[4-(1,2-dimethyl-6-oxo-3-pyridinyl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 162362242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).