5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide

C27H22F3N3O2S — CID 143307911

IUPAC5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide
SMILESCc1cc(C(=O)NCOCc2cccnc2)ncc1C(Sc1ccc(F)cc1)c1cc(F)ccc1F
InChIInChI=1S/C27H22F3N3O2S/c1-17-11-25(27(34)33-16-35-15-18-3-2-10-31-13-18)32-14-23(17)26(22-12-20(29)6-9-24(22)30)36-21-7-4-19(28)5-8-21/h2-14,26H,15-16H2,1H3,(H,33,34)
InChIKeyYBLRKDBXZJAUHK-UHFFFAOYSA-N
MW509.55 g/mol
LogP5.99
Rot. Bonds9

About 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide

5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide (PubChem CID 143307911) has the molecular formula C27H22F3N3O2S and a molecular weight of 509.55 g/mol. Its IUPAC name is 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide
PubChem CID143307911
Molecular FormulaC27H22F3N3O2S
Molecular Weight509.55 g/mol
Exact Mass509.14
IUPAC Name5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide
SMILESCc1cc(C(=O)NCOCc2cccnc2)ncc1C(Sc1ccc(F)cc1)c1cc(F)ccc1F
InChIInChI=1S/C27H22F3N3O2S/c1-17-11-25(27(34)33-16-35-15-18-3-2-10-31-13-18)32-14-23(17)26(22-12-20(29)6-9-24(22)30)36-21-7-4-19(28)5-8-21/h2-14,26H,15-16H2,1H3,(H,33,34)
InChIKeyYBLRKDBXZJAUHK-UHFFFAOYSA-N
XLogP5.99
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 55949228
N-[cyano-(2,4-difluorophenyl)methyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 56584285
N-[(4-fluoro-3-methylphenyl)methyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 39697713
1-(2,5-difluorophenyl)-3-pyridin-3-ylpropan-1-ol
CID 105094895
(1R)-1-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 55191142
2-fluoro-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62509197
N-(2-fluoro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 39676400
N'-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39716937
5-(3-fluoroanilino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109191278
(2S)-2-(4-fluorophenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 40624060
4-methylsulfanyl-N-[3-(pyridin-3-ylmethoxy)phenyl]benzamide
CID 78890950
6-(4-fluoroanilino)-2-methyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 109371141

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide?
The IUPAC name of 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide (CID 143307911) is 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide.
What is the SMILES notation for 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide?
The canonical SMILES for 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide is Cc1cc(C(=O)NCOCc2cccnc2)ncc1C(Sc1ccc(F)cc1)c1cc(F)ccc1F.
What is the InChIKey of 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide?
The InChIKey is YBLRKDBXZJAUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2S/c1-17-11-25(27(34)33-16-35-15-18-3-2-10-31-13-18)32-14-23(17)26(22-12-20(29)6-9-24(22)30)36-21-7-4-19(28)5-8-21/h2-14,26H,15-16H2,1H3,(H,33,34).
What are the key properties of 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide?
5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide has a molecular weight of 509.55 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-difluorophenyl)-(4-fluorophenyl)sulfanylmethyl]-4-methyl-N-(pyridin-3-ylmethoxymethyl)pyridine-2-carboxamide is sourced from PubChem (CID 143307911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).