4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C27H19F3N6O — CID 138857896

IUPAC4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2ncccc12
InChIInChI=1S/C27H19F3N6O/c1-16-9-10-17(26(37)33-20-7-2-6-19(14-20)27(28,29)30)13-22(16)34-25-21-8-4-12-32-24(21)35-23(36-25)18-5-3-11-31-15-18/h2-15H,1H3,(H,33,37)(H,32,34,35,36)
InChIKeySNMQSFPKJXPDDI-UHFFFAOYSA-N
MW500.48 g/mol
LogP6.41
Rot. Bonds5

About 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 138857896) has the molecular formula C27H19F3N6O and a molecular weight of 500.48 g/mol. Its IUPAC name is 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID138857896
Molecular FormulaC27H19F3N6O
Molecular Weight500.48 g/mol
Exact Mass500.16
IUPAC Name4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2ncccc12
InChIInChI=1S/C27H19F3N6O/c1-16-9-10-17(26(37)33-20-7-2-6-19(14-20)27(28,29)30)13-22(16)34-25-21-8-4-12-32-24(21)35-23(36-25)18-5-3-11-31-15-18/h2-15H,1H3,(H,33,37)(H,32,34,35,36)
InChIKeySNMQSFPKJXPDDI-UHFFFAOYSA-N
XLogP6.41
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.48
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 138857896) is 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2ncccc12.
What is the InChIKey of 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SNMQSFPKJXPDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O/c1-16-9-10-17(26(37)33-20-7-2-6-19(14-20)27(28,29)30)13-22(16)34-25-21-8-4-12-32-24(21)35-23(36-25)18-5-3-11-31-15-18/h2-15H,1H3,(H,33,37)(H,32,34,35,36).
What are the key properties of 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 500.48 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-pyridin-3-ylpyrido[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 138857896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).