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

C28H33F2N5O3 — CID 164514387

IUPACN-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C2CCCC(F)(F)C2)cc1
InChIInChI=1S/C28H33F2N5O3/c1-17(2)35-23(11-14-31-35)26(36)33-25(21-6-5-13-28(29,30)16-21)27(37)32-22-9-7-20(8-10-22)24-18(3)12-15-34(38)19(24)4/h7-12,14-15,17,21,25H,5-6,13,16H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyORUNQFAKDJMAGN-UHFFFAOYSA-N
MW525.60 g/mol
LogP4.94
Rot. Bonds7

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

N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 164514387) has the molecular formula C28H33F2N5O3 and a molecular weight of 525.60 g/mol. Its IUPAC name is N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID164514387
Molecular FormulaC28H33F2N5O3
Molecular Weight525.60 g/mol
Exact Mass525.26
IUPAC NameN-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C2CCCC(F)(F)C2)cc1
InChIInChI=1S/C28H33F2N5O3/c1-17(2)35-23(11-14-31-35)26(36)33-25(21-6-5-13-28(29,30)16-21)27(37)32-22-9-7-20(8-10-22)24-18(3)12-15-34(38)19(24)4/h7-12,14-15,17,21,25H,5-6,13,16H2,1-4H3,(H,32,37)(H,33,36)
InChIKeyORUNQFAKDJMAGN-UHFFFAOYSA-N
XLogP4.94
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.94
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-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 164514387) is N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)C(NC(=O)c2ccnn2C(C)C)C2CCCC(F)(F)C2)cc1.
What is the InChIKey of N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is ORUNQFAKDJMAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O3/c1-17(2)35-23(11-14-31-35)26(36)33-25(21-6-5-13-28(29,30)16-21)27(37)32-22-9-7-20(8-10-22)24-18(3)12-15-34(38)19(24)4/h7-12,14-15,17,21,25H,5-6,13,16H2,1-4H3,(H,32,37)(H,33,36).
What are the key properties of N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 164514387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).