4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C27H23Cl2F3N8O3 — CID 155113151

IUPAC4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NCc3nc(C(F)(F)F)n[nH]3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C27H23Cl2F3N8O3/c1-13-9-17-20(12-39(13)23(42)15-5-8-18(28)19(29)10-15)35-26(34-11-21-36-25(38-37-21)27(30,31)32)40(24(17)43)16-6-3-14(4-7-16)22(41)33-2/h3-8,10,13H,9,11-12H2,1-2H3,(H,33,41)(H,34,35)(H,36,37,38)/t13-/m1/s1
InChIKeyKTTWNEZQALMQSP-CYBMUJFWSA-N
MW635.43 g/mol
LogP4.23
Rot. Bonds6

About 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 155113151) has the molecular formula C27H23Cl2F3N8O3 and a molecular weight of 635.43 g/mol. Its IUPAC name is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
PubChem CID155113151
Molecular FormulaC27H23Cl2F3N8O3
Molecular Weight635.43 g/mol
Exact Mass634.12
IUPAC Name4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-n2c(NCc3nc(C(F)(F)F)n[nH]3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1
InChIInChI=1S/C27H23Cl2F3N8O3/c1-13-9-17-20(12-39(13)23(42)15-5-8-18(28)19(29)10-15)35-26(34-11-21-36-25(38-37-21)27(30,31)32)40(24(17)43)16-6-3-14(4-7-16)22(41)33-2/h3-8,10,13H,9,11-12H2,1-2H3,(H,33,41)(H,34,35)(H,36,37,38)/t13-/m1/s1
InChIKeyKTTWNEZQALMQSP-CYBMUJFWSA-N
XLogP4.23
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.43
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The IUPAC name of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 155113151) is 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(NCc3nc(C(F)(F)F)n[nH]3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)cc1.
What is the InChIKey of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
The InChIKey is KTTWNEZQALMQSP-CYBMUJFWSA-N. The full InChI is InChI=1S/C27H23Cl2F3N8O3/c1-13-9-17-20(12-39(13)23(42)15-5-8-18(28)19(29)10-15)35-26(34-11-21-36-25(38-37-21)27(30,31)32)40(24(17)43)16-6-3-14(4-7-16)22(41)33-2/h3-8,10,13H,9,11-12H2,1-2H3,(H,33,41)(H,34,35)(H,36,37,38)/t13-/m1/s1.
What are the key properties of 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?
4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 635.43 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 155113151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).