N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide

C29H23ClF4N6O2 — CID 71183992

IUPACN-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccc(N(C(N)=O)c2ncc3c(n2)CCN(c2cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)ccc2Cl)C3)cc1
InChIInChI=1S/C29H23ClF4N6O2/c1-16-2-5-22(6-3-16)40(27(35)42)28-36-14-18-15-39(9-8-24(18)38-28)25-13-21(4-7-23(25)30)37-26(41)17-10-19(29(32,33)34)12-20(31)11-17/h2-7,10-14H,8-9,15H2,1H3,(H2,35,42)(H,37,41)
InChIKeyUBQMIXYTDDZVGZ-UHFFFAOYSA-N
MW598.99 g/mol
LogP6.63
Rot. Bonds5

About N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 71183992) has the molecular formula C29H23ClF4N6O2 and a molecular weight of 598.99 g/mol. Its IUPAC name is N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID71183992
Molecular FormulaC29H23ClF4N6O2
Molecular Weight598.99 g/mol
Exact Mass598.15
IUPAC NameN-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCc1ccc(N(C(N)=O)c2ncc3c(n2)CCN(c2cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)ccc2Cl)C3)cc1
InChIInChI=1S/C29H23ClF4N6O2/c1-16-2-5-22(6-3-16)40(27(35)42)28-36-14-18-15-39(9-8-24(18)38-28)25-13-21(4-7-23(25)30)37-26(41)17-10-19(29(32,33)34)12-20(31)11-17/h2-7,10-14H,8-9,15H2,1H3,(H2,35,42)(H,37,41)
InChIKeyUBQMIXYTDDZVGZ-UHFFFAOYSA-N
XLogP6.63
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.99
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 71183992) is N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide is Cc1ccc(N(C(N)=O)c2ncc3c(n2)CCN(c2cc(NC(=O)c4cc(F)cc(C(F)(F)F)c4)ccc2Cl)C3)cc1.
What is the InChIKey of N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is UBQMIXYTDDZVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF4N6O2/c1-16-2-5-22(6-3-16)40(27(35)42)28-36-14-18-15-39(9-8-24(18)38-28)25-13-21(4-7-23(25)30)37-26(41)17-10-19(29(32,33)34)12-20(31)11-17/h2-7,10-14H,8-9,15H2,1H3,(H2,35,42)(H,37,41).
What are the key properties of N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 598.99 g/mol, XLogP of 6.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(N-carbamoyl-4-methylanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-4-chlorophenyl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 71183992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).