N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C26H29F2N5O3 — CID 164514275

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H29F2N5O3/c1-16-11-15-33(36)17(2)22(16)18-4-6-20(7-5-18)30-25(35)23(19-8-12-26(27,28)13-9-19)31-24(34)21-10-14-29-32(21)3/h4-7,10-11,14-15,19,23H,8-9,12-13H2,1-3H3,(H,30,35)(H,31,34)/t23-/m0/s1
InChIKeyWZVGGWSTCKVGCV-QHCPKHFHSA-N
MW497.55 g/mol
LogP3.90
Rot. Bonds6

About N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514275) 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-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514275
Molecular FormulaC26H29F2N5O3
Molecular Weight497.55 g/mol
Exact Mass497.22
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H29F2N5O3/c1-16-11-15-33(36)17(2)22(16)18-4-6-20(7-5-18)30-25(35)23(19-8-12-26(27,28)13-9-19)31-24(34)21-10-14-29-32(21)3/h4-7,10-11,14-15,19,23H,8-9,12-13H2,1-3H3,(H,30,35)(H,31,34)/t23-/m0/s1
InChIKeyWZVGGWSTCKVGCV-QHCPKHFHSA-N
XLogP3.90
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514275) is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is WZVGGWSTCKVGCV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29F2N5O3/c1-16-11-15-33(36)17(2)22(16)18-4-6-20(7-5-18)30-25(35)23(19-8-12-26(27,28)13-9-19)31-24(34)21-10-14-29-32(21)3/h4-7,10-11,14-15,19,23H,8-9,12-13H2,1-3H3,(H,30,35)(H,31,34)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 3.90, 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-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).