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

C25H26ClF2N5O3 — CID 164514295

IUPACN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)cc2)c(Cl)cc[n+]1[O-]
InChIInChI=1S/C25H26ClF2N5O3/c1-15-21(19(26)10-14-33(15)36)16-3-5-18(6-4-16)30-24(35)22(17-7-11-25(27,28)12-8-17)31-23(34)20-9-13-29-32(20)2/h3-6,9-10,13-14,17,22H,7-8,11-12H2,1-2H3,(H,30,35)(H,31,34)/t22-/m0/s1
InChIKeyLXBDBVIZXUJISO-QFIPXVFZSA-N
MW517.96 g/mol
LogP4.24
Rot. Bonds6

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

N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 164514295) has the molecular formula C25H26ClF2N5O3 and a molecular weight of 517.96 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-methylpyrazole-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-methylpyrazole-3-carboxamide
PubChem CID164514295
Molecular FormulaC25H26ClF2N5O3
Molecular Weight517.96 g/mol
Exact Mass517.17
IUPAC NameN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
SMILESCc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)cc2)c(Cl)cc[n+]1[O-]
InChIInChI=1S/C25H26ClF2N5O3/c1-15-21(19(26)10-14-33(15)36)16-3-5-18(6-4-16)30-24(35)22(17-7-11-25(27,28)12-8-17)31-23(34)20-9-13-29-32(20)2/h3-6,9-10,13-14,17,22H,7-8,11-12H2,1-2H3,(H,30,35)(H,31,34)/t22-/m0/s1
InChIKeyLXBDBVIZXUJISO-QFIPXVFZSA-N
XLogP4.24
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.96
LogP ≤ 54.24
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-methylpyrazole-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-methylpyrazole-3-carboxamide (CID 164514295) is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-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-methylpyrazole-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-methylpyrazole-3-carboxamide is Cc1c(-c2ccc(NC(=O)[C@@H](NC(=O)c3ccnn3C)C3CCC(F)(F)CC3)cc2)c(Cl)cc[n+]1[O-].
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-methylpyrazole-3-carboxamide?
The InChIKey is LXBDBVIZXUJISO-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26ClF2N5O3/c1-15-21(19(26)10-14-33(15)36)16-3-5-18(6-4-16)30-24(35)22(17-7-11-25(27,28)12-8-17)31-23(34)20-9-13-29-32(20)2/h3-6,9-10,13-14,17,22H,7-8,11-12H2,1-2H3,(H,30,35)(H,31,34)/t22-/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-methylpyrazole-3-carboxamide?
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 517.96 g/mol, XLogP of 4.24, 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-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 164514295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).