N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide

C29H33FN4O — CID 21045409

IUPACN-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
SMILESCN1CC=C(c2cc(NC(=O)c3cccnc3NCc3ccc(F)cc3)ccc2C(C)(C)C)CC1
InChIInChI=1S/C29H33FN4O/c1-29(2,3)26-12-11-23(18-25(26)21-13-16-34(4)17-14-21)33-28(35)24-6-5-15-31-27(24)32-19-20-7-9-22(30)10-8-20/h5-13,15,18H,14,16-17,19H2,1-4H3,(H,31,32)(H,33,35)
InChIKeyWZFYAWIQLBOPNZ-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.10
Rot. Bonds6

About N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide

N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide (PubChem CID 21045409) has the molecular formula C29H33FN4O and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
PubChem CID21045409
Molecular FormulaC29H33FN4O
Molecular Weight472.61 g/mol
Exact Mass472.26
IUPAC NameN-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
SMILESCN1CC=C(c2cc(NC(=O)c3cccnc3NCc3ccc(F)cc3)ccc2C(C)(C)C)CC1
InChIInChI=1S/C29H33FN4O/c1-29(2,3)26-12-11-23(18-25(26)21-13-16-34(4)17-14-21)33-28(35)24-6-5-15-31-27(24)32-19-20-7-9-22(30)10-8-20/h5-13,15,18H,14,16-17,19H2,1-4H3,(H,31,32)(H,33,35)
InChIKeyWZFYAWIQLBOPNZ-UHFFFAOYSA-N
XLogP6.10
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959098
tert-butyl 2-[[2-tert-butyl-4-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 22249195
N-[4-tert-butyl-3-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]-2-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 22498918
N-(1-acetyl-2,3-dihydroindol-6-yl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249437
N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(1-piperidin-1-ylethoxy)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 87959100
2-[(4-tert-butylphenyl)methylamino]-N-[3-[3-(dimethylamino)propyl]-4-fluorophenyl]pyridine-3-carboxamide
CID 10226632
N-(4-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide;hydrochloride
CID 22249212
N-[3-(fluoromethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 70907405
N-(4-imidazol-1-ylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249186
N-(3-phenoxyphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 20773471
tert-butyl (2S)-2-[[2-(1,1,2,2,2-pentafluoroethyl)-5-[[2-(pyridin-4-ylmethylamino)pyridine-3-carbonyl]amino]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 87108248
N-(4-methylsulfonylphenyl)-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
CID 22249375

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide?
The IUPAC name of N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide (CID 21045409) is N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide?
The canonical SMILES for N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide is CN1CC=C(c2cc(NC(=O)c3cccnc3NCc3ccc(F)cc3)ccc2C(C)(C)C)CC1.
What is the InChIKey of N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide?
The InChIKey is WZFYAWIQLBOPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O/c1-29(2,3)26-12-11-23(18-25(26)21-13-16-34(4)17-14-21)33-28(35)24-6-5-15-31-27(24)32-19-20-7-9-22(30)10-8-20/h5-13,15,18H,14,16-17,19H2,1-4H3,(H,31,32)(H,33,35).
What are the key properties of N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide?
N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-2-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide is sourced from PubChem (CID 21045409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).