N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide

C27H29F4N5O3 — CID 164514329

IUPACN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C27H29F4N5O3/c1-15-11-13-36(39)16(2)23(15)20-9-8-19(14-21(20)28)33-26(38)24(34-25(37)22-10-12-32-35(22)3)17-4-6-18(7-5-17)27(29,30)31/h8-14,17-18,24H,4-7H2,1-3H3,(H,33,38)(H,34,37)/t17?,18?,24-/m0/s1
InChIKeyWIAKIAAGZCRAAH-XCNDVJPKSA-N
MW547.55 g/mol
LogP4.58
Rot. Bonds6

About N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide

N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514329) has the molecular formula C27H29F4N5O3 and a molecular weight of 547.55 g/mol. Its IUPAC name is N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide
PubChem CID164514329
Molecular FormulaC27H29F4N5O3
Molecular Weight547.55 g/mol
Exact Mass547.22
IUPAC NameN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(C(F)(F)F)CC2)cc1F
InChIInChI=1S/C27H29F4N5O3/c1-15-11-13-36(39)16(2)23(15)20-9-8-19(14-21(20)28)33-26(38)24(34-25(37)22-10-12-32-35(22)3)17-4-6-18(7-5-17)27(29,30)31/h8-14,17-18,24H,4-7H2,1-3H3,(H,33,38)(H,34,37)/t17?,18?,24-/m0/s1
InChIKeyWIAKIAAGZCRAAH-XCNDVJPKSA-N
XLogP4.58
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.58
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)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide (CID 164514329) is N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)c2ccnn2C)C2CCC(C(F)(F)F)CC2)cc1F.
What is the InChIKey of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is WIAKIAAGZCRAAH-XCNDVJPKSA-N. The full InChI is InChI=1S/C27H29F4N5O3/c1-15-11-13-36(39)16(2)23(15)20-9-8-19(14-21(20)28)33-26(38)24(34-25(37)22-10-12-32-35(22)3)17-4-6-18(7-5-17)27(29,30)31/h8-14,17-18,24H,4-7H2,1-3H3,(H,33,38)(H,34,37)/t17?,18?,24-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 547.55 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).