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

C26H28F3N5O3 — CID 164514347

IUPACN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C26H28F3N5O3/c1-15-9-13-34(37)16(2)22(15)19-5-4-18(14-20(19)27)31-25(36)23(17-6-10-26(28,29)11-7-17)32-24(35)21-8-12-30-33(21)3/h4-5,8-9,12-14,17,23H,6-7,10-11H2,1-3H3,(H,31,36)(H,32,35)/t23-/m0/s1
InChIKeyMAOTYBWVRLZVTK-QHCPKHFHSA-N
MW515.54 g/mol
LogP4.04
Rot. Bonds6

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

N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514347) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-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)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514347
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC NameN-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(F)(F)CC2)cc1F
InChIInChI=1S/C26H28F3N5O3/c1-15-9-13-34(37)16(2)22(15)19-5-4-18(14-20(19)27)31-25(36)23(17-6-10-26(28,29)11-7-17)32-24(35)21-8-12-30-33(21)3/h4-5,8-9,12-14,17,23H,6-7,10-11H2,1-3H3,(H,31,36)(H,32,35)/t23-/m0/s1
InChIKeyMAOTYBWVRLZVTK-QHCPKHFHSA-N
XLogP4.04
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.04
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)-3-fluoroanilino]-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)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514347) is N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-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)-3-fluoroanilino]-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)-3-fluoroanilino]-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)cc1F.
What is the InChIKey of N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is MAOTYBWVRLZVTK-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-15-9-13-34(37)16(2)22(15)19-5-4-18(14-20(19)27)31-25(36)23(17-6-10-26(28,29)11-7-17)32-24(35)21-8-12-30-33(21)3/h4-5,8-9,12-14,17,23H,6-7,10-11H2,1-3H3,(H,31,36)(H,32,35)/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)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 515.54 g/mol, XLogP of 4.04, 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)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).