N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide

C23H19F3N6O2 — CID 155253602

IUPACN-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cc[n+]([O-])c(C(F)(F)F)c4)ccc3C)c(C)nc2n1
InChIInChI=1S/C23H19F3N6O2/c1-12-4-5-16(30-21(33)14-6-7-32(34)19(9-14)23(24,25)26)10-17(12)18-8-15-11-28-22(27-3)31-20(15)29-13(18)2/h4-11H,1-3H3,(H,30,33)(H,27,28,29,31)
InChIKeyRBDFMTVBNXORTM-UHFFFAOYSA-N
MW468.44 g/mol
LogP4.25
Rot. Bonds4

About N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide

N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide (PubChem CID 155253602) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide
PubChem CID155253602
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC NameN-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4cc[n+]([O-])c(C(F)(F)F)c4)ccc3C)c(C)nc2n1
InChIInChI=1S/C23H19F3N6O2/c1-12-4-5-16(30-21(33)14-6-7-32(34)19(9-14)23(24,25)26)10-17(12)18-8-15-11-28-22(27-3)31-20(15)29-13(18)2/h4-11H,1-3H3,(H,30,33)(H,27,28,29,31)
InChIKeyRBDFMTVBNXORTM-UHFFFAOYSA-N
XLogP4.25
TPSA106.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide?
The IUPAC name of N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide (CID 155253602) is N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide is CNc1ncc2cc(-c3cc(NC(=O)c4cc[n+]([O-])c(C(F)(F)F)c4)ccc3C)c(C)nc2n1.
What is the InChIKey of N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide?
The InChIKey is RBDFMTVBNXORTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-12-4-5-16(30-21(33)14-6-7-32(34)19(9-14)23(24,25)26)10-17(12)18-8-15-11-28-22(27-3)31-20(15)29-13(18)2/h4-11H,1-3H3,(H,30,33)(H,27,28,29,31).
What are the key properties of N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide?
N-[4-methyl-3-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide has a molecular weight of 468.44 g/mol, XLogP of 4.25, 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-[7-methyl-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]phenyl]-1-oxido-2-(trifluoromethyl)pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 155253602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).