N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide

C26H28ClF2N5O3 — CID 163275832

IUPACN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H28ClF2N5O3/c1-3-33-21(10-14-30-33)24(35)32-23(18-8-12-26(28,29)13-9-18)25(36)31-19-6-4-17(5-7-19)22-16(2)34(37)15-11-20(22)27/h4-7,10-11,14-15,18,23H,3,8-9,12-13H2,1-2H3,(H,31,36)(H,32,35)/t23-/m0/s1
InChIKeyLGCZEAKEWPKQQU-QHCPKHFHSA-N
MW531.99 g/mol
LogP4.73
Rot. Bonds7

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

N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 163275832) has the molecular formula C26H28ClF2N5O3 and a molecular weight of 531.99 g/mol. Its IUPAC name is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID163275832
Molecular FormulaC26H28ClF2N5O3
Molecular Weight531.99 g/mol
Exact Mass531.18
IUPAC NameN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H28ClF2N5O3/c1-3-33-21(10-14-30-33)24(35)32-23(18-8-12-26(28,29)13-9-18)25(36)31-19-6-4-17(5-7-19)22-16(2)34(37)15-11-20(22)27/h4-7,10-11,14-15,18,23H,3,8-9,12-13H2,1-2H3,(H,31,36)(H,32,35)/t23-/m0/s1
InChIKeyLGCZEAKEWPKQQU-QHCPKHFHSA-N
XLogP4.73
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.99
LogP ≤ 54.73
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-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 163275832) is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is LGCZEAKEWPKQQU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28ClF2N5O3/c1-3-33-21(10-14-30-33)24(35)32-23(18-8-12-26(28,29)13-9-18)25(36)31-19-6-4-17(5-7-19)22-16(2)34(37)15-11-20(22)27/h4-7,10-11,14-15,18,23H,3,8-9,12-13H2,1-2H3,(H,31,36)(H,32,35)/t23-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 531.99 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 163275832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).