N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C28H20F3N5O2 — CID 168929623

IUPACN-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cccc(-c2ccnc(NC(=O)CC#N)c2)c1
InChIInChI=1S/C28H20F3N5O2/c1-17-5-6-22(35-27(38)21-9-11-33-24(14-21)28(29,30)31)16-23(17)20-4-2-3-18(13-20)19-8-12-34-25(15-19)36-26(37)7-10-32/h2-6,8-9,11-16H,7H2,1H3,(H,35,38)(H,34,36,37)
InChIKeySTLMMSNGCQWPNF-UHFFFAOYSA-N
MW515.50 g/mol
LogP6.24
Rot. Bonds6

About N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 168929623) has the molecular formula C28H20F3N5O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID168929623
Molecular FormulaC28H20F3N5O2
Molecular Weight515.50 g/mol
Exact Mass515.16
IUPAC NameN-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cccc(-c2ccnc(NC(=O)CC#N)c2)c1
InChIInChI=1S/C28H20F3N5O2/c1-17-5-6-22(35-27(38)21-9-11-33-24(14-21)28(29,30)31)16-23(17)20-4-2-3-18(13-20)19-8-12-34-25(15-19)36-26(37)7-10-32/h2-6,8-9,11-16H,7H2,1H3,(H,35,38)(H,34,36,37)
InChIKeySTLMMSNGCQWPNF-UHFFFAOYSA-N
XLogP6.24
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11497471
CID 11497471
CID 11518031
CID 11518031
CID 16109023
CID 16109023
CID 16118737
CID 16118737
CID 25138148
CID 25138148
CID 16040281
CID 16040281
CID 11518032
CID 11518032
CID 11648060
CID 11648060
CID 15950748
CID 15950748
CID 16118739
CID 16118739
CID 71519693
CID 71519693
CID 57340687
CID 57340687

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 168929623) is N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cccc(-c2ccnc(NC(=O)CC#N)c2)c1.
What is the InChIKey of N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is STLMMSNGCQWPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N5O2/c1-17-5-6-22(35-27(38)21-9-11-33-24(14-21)28(29,30)31)16-23(17)20-4-2-3-18(13-20)19-8-12-34-25(15-19)36-26(37)7-10-32/h2-6,8-9,11-16H,7H2,1H3,(H,35,38)(H,34,36,37).
What are the key properties of N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[2-[(2-cyanoacetyl)amino]-4-pyridinyl]phenyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 168929623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).