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

C23H16F3N7O — CID 155253631

IUPACN-[3-[7-cyano-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(C#N)nc2n1
InChIInChI=1S/C23H16F3N7O/c1-12-3-4-15(31-21(34)13-5-6-29-19(8-13)23(24,25)26)9-16(12)17-7-14-11-30-22(28-2)33-20(14)32-18(17)10-27/h3-9,11H,1-2H3,(H,31,34)(H,28,30,32,33)
InChIKeyAHQRPSRWIHITGR-UHFFFAOYSA-N
MW463.42 g/mol
LogP4.58
Rot. Bonds4

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

N-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 155253631) has the molecular formula C23H16F3N7O and a molecular weight of 463.42 g/mol. Its IUPAC name is N-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID155253631
Molecular FormulaC23H16F3N7O
Molecular Weight463.42 g/mol
Exact Mass463.14
IUPAC NameN-[3-[7-cyano-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(C#N)nc2n1
InChIInChI=1S/C23H16F3N7O/c1-12-3-4-15(31-21(34)13-5-6-29-19(8-13)23(24,25)26)9-16(12)17-7-14-11-30-22(28-2)33-20(14)32-18(17)10-27/h3-9,11H,1-2H3,(H,31,34)(H,28,30,32,33)
InChIKeyAHQRPSRWIHITGR-UHFFFAOYSA-N
XLogP4.58
TPSA116.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 155253631) is N-[3-[7-cyano-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-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[7-cyano-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(C#N)nc2n1.
What is the InChIKey of N-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is AHQRPSRWIHITGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O/c1-12-3-4-15(31-21(34)13-5-6-29-19(8-13)23(24,25)26)9-16(12)17-7-14-11-30-22(28-2)33-20(14)32-18(17)10-27/h3-9,11H,1-2H3,(H,31,34)(H,28,30,32,33).
What are the key properties of N-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 463.42 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-cyano-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 155253631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).