N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C22H17F3N6O — CID 155253628

IUPACN-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc2n1
InChIInChI=1S/C22H17F3N6O/c1-12-3-4-16(30-20(32)13-5-6-27-18(8-13)22(23,24)25)9-17(12)14-7-15-11-29-21(26-2)31-19(15)28-10-14/h3-11H,1-2H3,(H,30,32)(H,26,28,29,31)
InChIKeyPYADQZYMDAERKQ-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.71
Rot. Bonds4

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

N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 155253628) has the molecular formula C22H17F3N6O and a molecular weight of 438.41 g/mol. Its IUPAC name is N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID155253628
Molecular FormulaC22H17F3N6O
Molecular Weight438.41 g/mol
Exact Mass438.14
IUPAC NameN-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc2n1
InChIInChI=1S/C22H17F3N6O/c1-12-3-4-16(30-20(32)13-5-6-27-18(8-13)22(23,24)25)9-17(12)14-7-15-11-29-21(26-2)31-19(15)28-10-14/h3-11H,1-2H3,(H,30,32)(H,26,28,29,31)
InChIKeyPYADQZYMDAERKQ-UHFFFAOYSA-N
XLogP4.71
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 155253628) is N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)cnc2n1.
What is the InChIKey of N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is PYADQZYMDAERKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O/c1-12-3-4-16(30-20(32)13-5-6-27-18(8-13)22(23,24)25)9-17(12)14-7-15-11-29-21(26-2)31-19(15)28-10-14/h3-11H,1-2H3,(H,30,32)(H,26,28,29,31).
What are the key properties of N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 155253628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).