5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid

C29H23F4N5O3 — CID 90093101

IUPAC5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid
SMILESC#CC(C)(C)NC(=O)c1cc(F)cnc1Nc1ccc(F)cc1.O=C(O)c1cc(F)cnc1Nc1ccc(F)cc1
InChIInChI=1S/C17H15F2N3O.C12H8F2N2O2/c1-4-17(2,3)22-16(23)14-9-12(19)10-20-15(14)21-13-7-5-11(18)6-8-13;13-7-1-3-9(4-2-7)16-11-10(12(17)18)5-8(14)6-15-11/h1,5-10H,2-3H3,(H,20,21)(H,22,23);1-6H,(H,15,16)(H,17,18)
InChIKeyLWTOHNOUVOADNY-UHFFFAOYSA-N
MW565.53 g/mol
LogP6.05
Rot. Bonds7

About 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid

5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid (PubChem CID 90093101) has the molecular formula C29H23F4N5O3 and a molecular weight of 565.53 g/mol. Its IUPAC name is 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid
PubChem CID90093101
Molecular FormulaC29H23F4N5O3
Molecular Weight565.53 g/mol
Exact Mass565.17
IUPAC Name5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid
SMILESC#CC(C)(C)NC(=O)c1cc(F)cnc1Nc1ccc(F)cc1.O=C(O)c1cc(F)cnc1Nc1ccc(F)cc1
InChIInChI=1S/C17H15F2N3O.C12H8F2N2O2/c1-4-17(2,3)22-16(23)14-9-12(19)10-20-15(14)21-13-7-5-11(18)6-8-13;13-7-1-3-9(4-2-7)16-11-10(12(17)18)5-8(14)6-15-11/h1,5-10H,2-3H3,(H,20,21)(H,22,23);1-6H,(H,15,16)(H,17,18)
InChIKeyLWTOHNOUVOADNY-UHFFFAOYSA-N
XLogP6.05
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-(3-methoxyanilino)-N-[(3S)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide
CID 118392722
N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 90092894
5-chloro-N-(2-methylbut-3-yn-2-yl)-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxamide;5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]pyridine-3-carboxylic acid
CID 161034847
2-(2-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide
CID 90093021
2,3-difluoro-N-(2-methylbut-3-yn-2-yl)pyridine-4-carboxamide
CID 105381262
2-fluoro-4-methyl-N-(2-methylbut-3-yn-2-yl)benzamide
CID 79795774
5-bromo-2-[4-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 63537127
2-[(3,3-difluorocyclopentyl)amino]-5-fluoro-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide
CID 118392637
5-amino-2-anilinopyridine-3-carboxylic acid
CID 82474001
2-(2,4-difluoroanilino)-N-[(3R)-3-methylpent-1-yn-3-yl]pyridine-3-carboxamide
CID 118394249
2-fluoro-N-(2-methylbut-3-yn-2-yl)-3-(trifluoromethyl)benzamide
CID 79885632
5-fluoro-2-[2-(trifluoromethylsulfanyl)ethylamino]pyridine-3-carboxylic acid
CID 114187784

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid?
The IUPAC name of 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid (CID 90093101) is 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid is C#CC(C)(C)NC(=O)c1cc(F)cnc1Nc1ccc(F)cc1.O=C(O)c1cc(F)cnc1Nc1ccc(F)cc1.
What is the InChIKey of 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid?
The InChIKey is LWTOHNOUVOADNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O.C12H8F2N2O2/c1-4-17(2,3)22-16(23)14-9-12(19)10-20-15(14)21-13-7-5-11(18)6-8-13;13-7-1-3-9(4-2-7)16-11-10(12(17)18)5-8(14)6-15-11/h1,5-10H,2-3H3,(H,20,21)(H,22,23);1-6H,(H,15,16)(H,17,18).
What are the key properties of 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid?
5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid has a molecular weight of 565.53 g/mol, XLogP of 6.05, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4-fluoroanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;5-fluoro-2-(4-fluoroanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 90093101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).