N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C26H27F4N5O3 — CID 164514308

IUPACN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)c(F)c2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C26H27F4N5O3/c1-15-22(18(26(28,29)30)11-13-35(15)38)17-8-9-20(19(27)14-17)32-25(37)23(16-6-4-3-5-7-16)33-24(36)21-10-12-31-34(21)2/h8-14,16,23H,3-7H2,1-2H3,(H,32,37)(H,33,36)/t23-/m0/s1
InChIKeyYZWYHKDOHKTNAX-QHCPKHFHSA-N
MW533.53 g/mol
LogP4.50
Rot. Bonds6

About N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514308) has the molecular formula C26H27F4N5O3 and a molecular weight of 533.53 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514308
Molecular FormulaC26H27F4N5O3
Molecular Weight533.53 g/mol
Exact Mass533.21
IUPAC NameN-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)c(F)c2)c(C(F)(F)F)cc[n+]1[O-]
InChIInChI=1S/C26H27F4N5O3/c1-15-22(18(26(28,29)30)11-13-35(15)38)17-8-9-20(19(27)14-17)32-25(37)23(16-6-4-3-5-7-16)33-24(36)21-10-12-31-34(21)2/h8-14,16,23H,3-7H2,1-2H3,(H,32,37)(H,33,36)/t23-/m0/s1
InChIKeyYZWYHKDOHKTNAX-QHCPKHFHSA-N
XLogP4.50
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 54.50
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-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 164514308) is N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCCCC3)c(F)c2)c(C(F)(F)F)cc[n+]1[O-].
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is YZWYHKDOHKTNAX-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27F4N5O3/c1-15-22(18(26(28,29)30)11-13-35(15)38)17-8-9-20(19(27)14-17)32-25(37)23(16-6-4-3-5-7-16)33-24(36)21-10-12-31-34(21)2/h8-14,16,23H,3-7H2,1-2H3,(H,32,37)(H,33,36)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 533.53 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-[2-fluoro-4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).