2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

C20H17F3N4O2S — CID 10765265

IUPAC2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCN(C)c1cc(F)c(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(F)c1F
InChIInChI=1S/C20H17F3N4O2S/c1-27(2)16-10-15(21)14(17(22)18(16)23)11-30(29)20-13(4-3-7-25-20)19(28)26-12-5-8-24-9-6-12/h3-10H,11H2,1-2H3,(H,24,26,28)
InChIKeyKXJTVRPYCKBYKP-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.52
Rot. Bonds6

About 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide

2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (PubChem CID 10765265) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
PubChem CID10765265
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Name2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
SMILESCN(C)c1cc(F)c(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(F)c1F
InChIInChI=1S/C20H17F3N4O2S/c1-27(2)16-10-15(21)14(17(22)18(16)23)11-30(29)20-13(4-3-7-25-20)19(28)26-12-5-8-24-9-6-12/h3-10H,11H2,1-2H3,(H,24,26,28)
InChIKeyKXJTVRPYCKBYKP-UHFFFAOYSA-N
XLogP3.52
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-chloro-2-(dimethylamino)phenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide
CID 139694429
2-benzylsulfinyl-N-(4-iodophenyl)pyridine-3-carboxamide
CID 10411994
2-[[3-(dimethylamino)-2-pyridinyl]methylsulfanyl]-N-pyridin-4-ylpyridine-3-carboxamide
CID 139694481
N-(3-chloro-4-fluorophenyl)-2-(dimethylamino)pyridine-3-carboxamide
CID 38898502
2-[(2,4-dimethoxyphenyl)methylsulfinyl]-N-[2-(methoxymethoxymethyl)-4-pyridinyl]pyridine-3-carboxamide
CID 139795779
2-benzylsulfinyl-N-[2,6-di(propan-2-yl)phenyl]pyridine-3-carboxamide
CID 10342105
3-(pyridin-4-ylcarbamoyl)pyridine-2-carboxylic acid
CID 17296224
2-chloro-N-[3-(dimethylamino)-4-methylphenyl]pyridine-3-carboxamide
CID 115376771
2-(dimethylamino)-N-phenylpyridine-3-carboxamide
CID 38885522
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[methyl(pyridin-4-yl)amino]pyridine-3-carboxamide
CID 68518720
N-(3-acetamido-4-fluorophenyl)-2-fluoropyridine-3-carboxamide
CID 107358587
N-(3,5-difluoro-4-methoxyphenyl)-2-(2-methoxyethoxy)pyridine-3-carboxamide
CID 86828234

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The IUPAC name of 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide (CID 10765265) is 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide.
What is the SMILES notation for 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The canonical SMILES for 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is CN(C)c1cc(F)c(CS(=O)c2ncccc2C(=O)Nc2ccncc2)c(F)c1F.
What is the InChIKey of 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
The InChIKey is KXJTVRPYCKBYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-27(2)16-10-15(21)14(17(22)18(16)23)11-30(29)20-13(4-3-7-25-20)19(28)26-12-5-8-24-9-6-12/h3-10H,11H2,1-2H3,(H,24,26,28).
What are the key properties of 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide?
2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)-2,3,6-trifluorophenyl]methylsulfinyl]-N-pyridin-4-ylpyridine-3-carboxamide is sourced from PubChem (CID 10765265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).