N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

C28H23ClF3N7O2 — CID 67328148

IUPACN-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cc(C(F)(F)F)ccn4)ccc2Cl)C3)cc1
InChIInChI=1S/C28H23ClF3N7O2/c1-33-25(40)16-2-4-19(5-3-16)37-27-35-14-17-15-39(11-9-22(17)38-27)24-13-20(6-7-21(24)29)36-26(41)23-12-18(8-10-34-23)28(30,31)32/h2-8,10,12-14H,9,11,15H2,1H3,(H,33,40)(H,36,41)(H,35,37,38)
InChIKeyFLJSOYXRJCMRAE-UHFFFAOYSA-N
MW581.99 g/mol
LogP5.46
Rot. Bonds6

About N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide

N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 67328148) has the molecular formula C28H23ClF3N7O2 and a molecular weight of 581.99 g/mol. Its IUPAC name is N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID67328148
Molecular FormulaC28H23ClF3N7O2
Molecular Weight581.99 g/mol
Exact Mass581.16
IUPAC NameN-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cc(C(F)(F)F)ccn4)ccc2Cl)C3)cc1
InChIInChI=1S/C28H23ClF3N7O2/c1-33-25(40)16-2-4-19(5-3-16)37-27-35-14-17-15-39(11-9-22(17)38-27)24-13-20(6-7-21(24)29)36-26(41)23-12-18(8-10-34-23)28(30,31)32/h2-8,10,12-14H,9,11,15H2,1H3,(H,33,40)(H,36,41)(H,35,37,38)
InChIKeyFLJSOYXRJCMRAE-UHFFFAOYSA-N
XLogP5.46
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.99
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Related Compounds

N-[4-methyl-3-[2-[4-(4-methylpiperazine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 71203273
1-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 67355830
4-methyl-3-(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 71735692
N-[4-methyl-3-[2-[4-(4-methylpiperazin-1-yl)anilino]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 71203276
N-[4-methyl-3-[2-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-pyrrolidin-1-ylbenzamide
CID 71183755
6-(5-amino-2-methylphenyl)-N-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 89350073
N-[4-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 163894758
N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 122640308
2-anilino-N-[2-chloro-5-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109313456
N-(3-chloro-4-fluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)pyridine-2-carboxamide
CID 109213897
N-[3-[[4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68566944
4-piperidin-1-yl-N-[4-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109204680

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide (CID 67328148) is N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is CNC(=O)c1ccc(Nc2ncc3c(n2)CCN(c2cc(NC(=O)c4cc(C(F)(F)F)ccn4)ccc2Cl)C3)cc1.
What is the InChIKey of N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is FLJSOYXRJCMRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3N7O2/c1-33-25(40)16-2-4-19(5-3-16)37-27-35-14-17-15-39(11-9-22(17)38-27)24-13-20(6-7-21(24)29)36-26(41)23-12-18(8-10-34-23)28(30,31)32/h2-8,10,12-14H,9,11,15H2,1H3,(H,33,40)(H,36,41)(H,35,37,38).
What are the key properties of N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide?
N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 581.99 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[2-[4-(methylcarbamoyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 67328148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).