N-[3-[7-bromo-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

C45H32BrF6N13O2 — CID 157169763

IUPACN-[3-[7-bromo-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
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(Br)nc2n1.CNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(C#N)nc2n1
InChIInChI=1S/C23H16F3N7O.C22H16BrF3N6O/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;1-11-3-4-14(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/h3-9,11H,1-2H3,(H,31,34)(H,28,30,32,33);3-10H,1-2H3,(H,30,33)(H,27,29,31,32)
InChIKeyANICWUUGPJQVBF-UHFFFAOYSA-N
MW980.73 g/mol
LogP10.05
Rot. Bonds8

About N-[3-[7-bromo-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

N-[3-[7-bromo-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 157169763) has the molecular formula C45H32BrF6N13O2 and a molecular weight of 980.73 g/mol. Its IUPAC name is N-[3-[7-bromo-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.

Molecular Properties

Compound NameN-[3-[7-bromo-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 CID157169763
Molecular FormulaC45H32BrF6N13O2
Molecular Weight980.73 g/mol
Exact Mass979.19
IUPAC NameN-[3-[7-bromo-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
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(Br)nc2n1.CNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(C#N)nc2n1
InChIInChI=1S/C23H16F3N7O.C22H16BrF3N6O/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;1-11-3-4-14(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/h3-9,11H,1-2H3,(H,31,34)(H,28,30,32,33);3-10H,1-2H3,(H,30,33)(H,27,29,31,32)
InChIKeyANICWUUGPJQVBF-UHFFFAOYSA-N
XLogP10.05
TPSA209.17 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500980.73
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-[7-bromo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-bromo-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?
The IUPAC name of N-[3-[7-bromo-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 (CID 157169763) is N-[3-[7-bromo-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.
What is the SMILES notation for N-[3-[7-bromo-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?
The canonical SMILES for N-[3-[7-bromo-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 is CNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(Br)nc2n1.CNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(C#N)nc2n1.
What is the InChIKey of N-[3-[7-bromo-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?
The InChIKey is ANICWUUGPJQVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N7O.C22H16BrF3N6O/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;1-11-3-4-14(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/h3-9,11H,1-2H3,(H,31,34)(H,28,30,32,33);3-10H,1-2H3,(H,30,33)(H,27,29,31,32).
What are the key properties of N-[3-[7-bromo-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?
N-[3-[7-bromo-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 980.73 g/mol, XLogP of 10.05, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-bromo-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 is sourced from PubChem (CID 157169763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).