N-[3-[7-bromo-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C44H33BrF6N12O3 — CID 160758118

IUPACN-[3-[7-bromo-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(=O)[nH]c2n1.CNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(Br)nc2n1
InChIInChI=1S/C22H16BrF3N6O.C22H17F3N6O2/c1-11-3-4-14(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;1-11-3-4-14(29-19(32)12-5-6-27-17(8-12)22(23,24)25)9-15(11)16-7-13-10-28-21(26-2)31-18(13)30-20(16)33/h3-10H,1-2H3,(H,30,33)(H,27,29,31,32);3-10H,1-2H3,(H,29,32)(H2,26,28,30,31,33)
InChIKeyRXRUSXLMGZCLHE-UHFFFAOYSA-N
MW971.72 g/mol
LogP9.47
Rot. Bonds8

About N-[3-[7-bromo-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 160758118) has the molecular formula C44H33BrF6N12O3 and a molecular weight of 971.72 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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID160758118
Molecular FormulaC44H33BrF6N12O3
Molecular Weight971.72 g/mol
Exact Mass970.19
IUPAC NameN-[3-[7-bromo-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(=O)[nH]c2n1.CNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(Br)nc2n1
InChIInChI=1S/C22H16BrF3N6O.C22H17F3N6O2/c1-11-3-4-14(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;1-11-3-4-14(29-19(32)12-5-6-27-17(8-12)22(23,24)25)9-15(11)16-7-13-10-28-21(26-2)31-18(13)30-20(16)33/h3-10H,1-2H3,(H,30,33)(H,27,29,31,32);3-10H,1-2H3,(H,29,32)(H2,26,28,30,31,33)
InChIKeyRXRUSXLMGZCLHE-UHFFFAOYSA-N
XLogP9.47
TPSA205.35 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.72
LogP ≤ 59.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 160758118) is N-[3-[7-bromo-2-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-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)c(=O)[nH]c2n1.CNc1ncc2cc(-c3cc(NC(=O)c4ccnc(C(F)(F)F)c4)ccc3C)c(Br)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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is RXRUSXLMGZCLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrF3N6O.C22H17F3N6O2/c1-11-3-4-14(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;1-11-3-4-14(29-19(32)12-5-6-27-17(8-12)22(23,24)25)9-15(11)16-7-13-10-28-21(26-2)31-18(13)30-20(16)33/h3-10H,1-2H3,(H,30,33)(H,27,29,31,32);3-10H,1-2H3,(H,29,32)(H2,26,28,30,31,33).
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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 971.72 g/mol, XLogP of 9.47, 8 rotatable bonds, 5 hydrogen bond donors, and 12 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-[4-methyl-3-[2-(methylamino)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 160758118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).