2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide

C28H35FN4O — CID 10226632

IUPAC2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide
SMILESCN(C)CCCc1cc(NC(=O)c2cccnc2NCc2ccc(C(C)(C)C)cc2)ccc1F
InChIInChI=1S/C28H35FN4O/c1-28(2,3)22-12-10-20(11-13-22)19-31-26-24(9-6-16-30-26)27(34)32-23-14-15-25(29)21(18-23)8-7-17-33(4)5/h6,9-16,18H,7-8,17,19H2,1-5H3,(H,30,31)(H,32,34)
InChIKeyQTZCSGJIVGIWPV-UHFFFAOYSA-N
MW462.61 g/mol
LogP5.88
Rot. Bonds9

About 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide

2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide (PubChem CID 10226632) has the molecular formula C28H35FN4O and a molecular weight of 462.61 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide
PubChem CID10226632
Molecular FormulaC28H35FN4O
Molecular Weight462.61 g/mol
Exact Mass462.28
IUPAC Name2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide
SMILESCN(C)CCCc1cc(NC(=O)c2cccnc2NCc2ccc(C(C)(C)C)cc2)ccc1F
InChIInChI=1S/C28H35FN4O/c1-28(2,3)22-12-10-20(11-13-22)19-31-26-24(9-6-16-30-26)27(34)32-23-14-15-25(29)21(18-23)8-7-17-33(4)5/h6,9-16,18H,7-8,17,19H2,1-5H3,(H,30,31)(H,32,34)
InChIKeyQTZCSGJIVGIWPV-UHFFFAOYSA-N
XLogP5.88
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-difluorophenyl)-2-(ethylamino)pyridine-3-carboxamide
CID 62166522
N-[4-(4-hydroxybutyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10270887
N-(3,4-difluorophenyl)-2-(methylamino)pyridine-3-carboxamide
CID 55138096
N-[3-(fluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 70907405
2-[(2-methoxyphenyl)methylamino]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632370
N-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249375
N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 21045409
2-[[2-(methylcarbamoylamino)-4-pyridinyl]methylamino]-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 67052446
N-(4-imidazol-1-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249186
N-[4-[3-(dimethylamino)propoxy]phenyl]-2-(3-fluoroanilino)pyridine-3-carboxamide
CID 86898718
2-(pyridin-4-ylmethylamino)-N-[2,4,4-trifluoro-2-(trifluoromethyl)-1,3-benzodioxin-6-yl]pyridine-3-carboxamide
CID 59848989
N-[3-[2-(methanesulfonamido)ethoxy]-4-(trifluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 10097808

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide?
The IUPAC name of 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide (CID 10226632) is 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide is CN(C)CCCc1cc(NC(=O)c2cccnc2NCc2ccc(C(C)(C)C)cc2)ccc1F.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide?
The InChIKey is QTZCSGJIVGIWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O/c1-28(2,3)22-12-10-20(11-13-22)19-31-26-24(9-6-16-30-26)27(34)32-23-14-15-25(29)21(18-23)8-7-17-33(4)5/h6,9-16,18H,7-8,17,19H2,1-5H3,(H,30,31)(H,32,34).
What are the key properties of 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide?
2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide has a molecular weight of 462.61 g/mol, XLogP of 5.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide is sourced from PubChem (CID 10226632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).