N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid

C38H32F6N8O4 — CID 158313859

IUPACN-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CC4)nc3)ncc2C1.O=C(O)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C31H28F3N7O2.C7H4F3NO2/c1-18-5-6-23(38-28(42)19-3-2-4-21(13-19)31(32,33)34)14-27(18)41-12-11-25-20(17-41)15-36-30(40-25)39-24-9-10-26(35-16-24)29(43)37-22-7-8-22;8-7(9,10)4-1-2-11-5(3-4)6(12)13/h2-6,9-10,13-16,22H,7-8,11-12,17H2,1H3,(H,37,43)(H,38,42)(H,36,39,40);1-3H,(H,12,13)
InChIKeyGNZYCJHLEZPHRI-UHFFFAOYSA-N
MW778.71 g/mol
LogP7.45
Rot. Bonds8

About N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid

N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 158313859) has the molecular formula C38H32F6N8O4 and a molecular weight of 778.71 g/mol. Its IUPAC name is N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound NameN-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID158313859
Molecular FormulaC38H32F6N8O4
Molecular Weight778.71 g/mol
Exact Mass778.25
IUPAC NameN-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CC4)nc3)ncc2C1.O=C(O)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C31H28F3N7O2.C7H4F3NO2/c1-18-5-6-23(38-28(42)19-3-2-4-21(13-19)31(32,33)34)14-27(18)41-12-11-25-20(17-41)15-36-30(40-25)39-24-9-10-26(35-16-24)29(43)37-22-7-8-22;8-7(9,10)4-1-2-11-5(3-4)6(12)13/h2-6,9-10,13-16,22H,7-8,11-12,17H2,1H3,(H,37,43)(H,38,42)(H,36,39,40);1-3H,(H,12,13)
InChIKeyGNZYCJHLEZPHRI-UHFFFAOYSA-N
XLogP7.45
TPSA162.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.71
LogP ≤ 57.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 158313859) is N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)NC4CC4)nc3)ncc2C1.O=C(O)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is GNZYCJHLEZPHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2.C7H4F3NO2/c1-18-5-6-23(38-28(42)19-3-2-4-21(13-19)31(32,33)34)14-27(18)41-12-11-25-20(17-41)15-36-30(40-25)39-24-9-10-26(35-16-24)29(43)37-22-7-8-22;8-7(9,10)4-1-2-11-5(3-4)6(12)13/h2-6,9-10,13-16,22H,7-8,11-12,17H2,1H3,(H,37,43)(H,38,42)(H,36,39,40);1-3H,(H,12,13).
What are the key properties of N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid?
N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 778.71 g/mol, XLogP of 7.45, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-5-[[6-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carboxamide;4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 158313859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).