strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide

C22H21F5N4OSr — CID 169123983

IUPACstrontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1c(C#N)c(C(F)(F)F)nc(N2CCCC(F)(F)CC2)c1C(=O)Nc1c[c-]ccc1.[CH3-].[Sr+2]
InChIInChI=1S/C21H18F5N4O.CH3.Sr/c1-13-15(12-27)17(21(24,25)26)29-18(30-10-5-8-20(22,23)9-11-30)16(13)19(31)28-14-6-3-2-4-7-14;;/h2-3,6-7H,5,8-11H2,1H3,(H,28,31);1H3;/q2*-1;+2
InChIKeyMNERUQOUUKJPBJ-UHFFFAOYSA-N
MW540.05 g/mol
LogP5.03
Rot. Bonds3

About strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide

strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 169123983) has the molecular formula C22H21F5N4OSr and a molecular weight of 540.05 g/mol. Its IUPAC name is strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Namestrontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID169123983
Molecular FormulaC22H21F5N4OSr
Molecular Weight540.05 g/mol
Exact Mass540.07
IUPAC Namestrontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1c(C#N)c(C(F)(F)F)nc(N2CCCC(F)(F)CC2)c1C(=O)Nc1c[c-]ccc1.[CH3-].[Sr+2]
InChIInChI=1S/C21H18F5N4O.CH3.Sr/c1-13-15(12-27)17(21(24,25)26)29-18(30-10-5-8-20(22,23)9-11-30)16(13)19(31)28-14-6-3-2-4-7-14;;/h2-3,6-7H,5,8-11H2,1H3,(H,28,31);1H3;/q2*-1;+2
InChIKeyMNERUQOUUKJPBJ-UHFFFAOYSA-N
XLogP5.03
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.05
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124049
5-chloro-6-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)pyridine-3-carboxamide
CID 169123723
2-(4,4-difluoroazepan-1-yl)-4-methyl-N-(3-methylphenyl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169124791
6-cyano-3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)pyridazine-4-carboxamide
CID 169124651
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-[3-(methylsulfonimidoyl)phenyl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 169124719
3-(4,4-difluoroazepan-1-yl)-2,5-dimethyl-N-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyridine-4-carboxamide
CID 176694743
2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176694105
5-cyano-2-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-4-methylpyridine-3-carboxamide;ethane;molecular hydrogen
CID 169123770
tert-butyl N-[[3-[[3-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)pyridazine-4-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 169124418
tert-butyl N-[2-[[[3-[[5-bromo-2-(4,4-difluoroazepan-1-yl)-4-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]carbamate
CID 169123803
3-(4,4-difluoroazepan-1-yl)-5-methyl-N,6-diphenylpyridazine-4-carboxamide;methanethiol
CID 169124937
3-(4,4-difluoroazepan-1-yl)-5-methyl-N-(3-methylphenyl)-6-(4-methylphenyl)pyridazine-4-carboxamide
CID 169124316

Frequently Asked Questions

What is the IUPAC name of strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 169123983) is strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1c(C#N)c(C(F)(F)F)nc(N2CCCC(F)(F)CC2)c1C(=O)Nc1c[c-]ccc1.[CH3-].[Sr+2].
What is the InChIKey of strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is MNERUQOUUKJPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N4O.CH3.Sr/c1-13-15(12-27)17(21(24,25)26)29-18(30-10-5-8-20(22,23)9-11-30)16(13)19(31)28-14-6-3-2-4-7-14;;/h2-3,6-7H,5,8-11H2,1H3,(H,28,31);1H3;/q2*-1;+2.
What are the key properties of strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide?
strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 540.05 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 169123983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).