N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

C33H31F3N6O2 — CID 71203253

IUPACN-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCCC4)cc3)ncc2C1
InChIInChI=1S/C33H31F3N6O2/c1-21-7-10-27(38-30(43)23-5-4-6-25(17-23)33(34,35)36)18-29(21)42-16-13-28-24(20-42)19-37-32(40-28)39-26-11-8-22(9-12-26)31(44)41-14-2-3-15-41/h4-12,17-19H,2-3,13-16,20H2,1H3,(H,38,43)(H,37,39,40)
InChIKeyICDKRHFFALYPNE-UHFFFAOYSA-N
MW600.65 g/mol
LogP6.60
Rot. Bonds6

About N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 71203253) has the molecular formula C33H31F3N6O2 and a molecular weight of 600.65 g/mol. Its IUPAC name is N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID71203253
Molecular FormulaC33H31F3N6O2
Molecular Weight600.65 g/mol
Exact Mass600.25
IUPAC NameN-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCCC4)cc3)ncc2C1
InChIInChI=1S/C33H31F3N6O2/c1-21-7-10-27(38-30(43)23-5-4-6-25(17-23)33(34,35)36)18-29(21)42-16-13-28-24(20-42)19-37-32(40-28)39-26-11-8-22(9-12-26)31(44)41-14-2-3-15-41/h4-12,17-19H,2-3,13-16,20H2,1H3,(H,38,43)(H,37,39,40)
InChIKeyICDKRHFFALYPNE-UHFFFAOYSA-N
XLogP6.60
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 71203253) is N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCc2nc(Nc3ccc(C(=O)N4CCCC4)cc3)ncc2C1.
What is the InChIKey of N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ICDKRHFFALYPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O2/c1-21-7-10-27(38-30(43)23-5-4-6-25(17-23)33(34,35)36)18-29(21)42-16-13-28-24(20-42)19-37-32(40-28)39-26-11-8-22(9-12-26)31(44)41-14-2-3-15-41/h4-12,17-19H,2-3,13-16,20H2,1H3,(H,38,43)(H,37,39,40).
What are the key properties of N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 600.65 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[2-[4-(pyrrolidine-1-carbonyl)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71203253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).