N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C22H16ClF3N6O — CID 155253596

IUPACN-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(Cl)nc2n1
InChIInChI=1S/C22H16ClF3N6O/c1-11-3-4-14(30-20(33)12-5-6-28-17(8-12)22(24,25)26)9-15(11)16-7-13-10-29-21(27-2)32-19(13)31-18(16)23/h3-10H,1-2H3,(H,30,33)(H,27,29,31,32)
InChIKeyLJCKTJLLINNBEE-UHFFFAOYSA-N
MW472.86 g/mol
LogP5.36
Rot. Bonds4

About N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 155253596) has the molecular formula C22H16ClF3N6O and a molecular weight of 472.86 g/mol. Its IUPAC name is N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID155253596
Molecular FormulaC22H16ClF3N6O
Molecular Weight472.86 g/mol
Exact Mass472.10
IUPAC NameN-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(Cl)nc2n1
InChIInChI=1S/C22H16ClF3N6O/c1-11-3-4-14(30-20(33)12-5-6-28-17(8-12)22(24,25)26)9-15(11)16-7-13-10-29-21(27-2)32-19(13)31-18(16)23/h3-10H,1-2H3,(H,30,33)(H,27,29,31,32)
InChIKeyLJCKTJLLINNBEE-UHFFFAOYSA-N
XLogP5.36
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminoquinazoline amide, 35
CID 25138148
6-[(2-Chloro-4,6-difluorophenyl)amino]pyrido[4,3-c]-1,6-naphthyridin-10(9H)-one
CID 59436049
VX-984
CID 72188357
3-(2-aminoquinazolin-6-yl)-4-chloro-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11683692
N-(4-methyl-3-(2-(methylamino)quinazolin-6-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 16086091
4-methyl-N-(2-methyl-3-4-methyl-N-(2-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086099
N-(4-chloro-3-(trifluoromethyl)phenyl)-4-methyl-3-(2-(methylamino)quinazolin-6-yl)benzamide
CID 16086102
6-[2,6-dichloro-4-(trifluoromethyl)anilino]-9H-pyrido[4,3-c][1,6]naphthyridin-10-one
CID 59436001
2-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide
CID 9550657
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11365027
4-[[2-(5-Chloro-2-fluoro-phenyl)pyrido[2,3-d]pyrimidin-4-yl]amino]pyridine-3-carboxamide
CID 11524054

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 155253596) is N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(Cl)nc2n1.
What is the InChIKey of N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is LJCKTJLLINNBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O/c1-11-3-4-14(30-20(33)12-5-6-28-17(8-12)22(24,25)26)9-15(11)16-7-13-10-29-21(27-2)32-19(13)31-18(16)23/h3-10H,1-2H3,(H,30,33)(H,27,29,31,32).
What are the key properties of N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 472.86 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-chloro-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 155253596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).