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

C27H31F2N5O3 — CID 164514373

IUPACN-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)C1CCCC(F)(F)C1
InChIInChI=1S/C27H31F2N5O3/c1-4-33-22(11-14-30-33)25(35)32-24(20-6-5-13-27(28,29)16-20)26(36)31-21-9-7-19(8-10-21)23-17(2)12-15-34(37)18(23)3/h7-12,14-15,20,24H,4-6,13,16H2,1-3H3,(H,31,36)(H,32,35)/t20?,24-/m0/s1
InChIKeyKJANJWKRYCGGCD-JWIMYKKASA-N
MW511.57 g/mol
LogP4.38
Rot. Bonds7

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

N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 164514373) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
PubChem CID164514373
Molecular FormulaC27H31F2N5O3
Molecular Weight511.57 g/mol
Exact Mass511.24
IUPAC NameN-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)C1CCCC(F)(F)C1
InChIInChI=1S/C27H31F2N5O3/c1-4-33-22(11-14-30-33)25(35)32-24(20-6-5-13-27(28,29)16-20)26(36)31-21-9-7-19(8-10-21)23-17(2)12-15-34(37)18(23)3/h7-12,14-15,20,24H,4-6,13,16H2,1-3H3,(H,31,36)(H,32,35)/t20?,24-/m0/s1
InChIKeyKJANJWKRYCGGCD-JWIMYKKASA-N
XLogP4.38
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 54.38
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-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide (CID 164514373) is N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)C1CCCC(F)(F)C1.
What is the InChIKey of N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is KJANJWKRYCGGCD-JWIMYKKASA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-4-33-22(11-14-30-33)25(35)32-24(20-6-5-13-27(28,29)16-20)26(36)31-21-9-7-19(8-10-21)23-17(2)12-15-34(37)18(23)3/h7-12,14-15,20,24H,4-6,13,16H2,1-3H3,(H,31,36)(H,32,35)/t20?,24-/m0/s1.
What are the key properties of N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide?
N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 511.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,3-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 164514373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).