(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C33H27Cl2F3N6O3 — CID 155113373

IUPAC(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1Cc2c(nc(N[C@H](C)c3ccc(OC(F)(F)F)cc3)n(-c3ccc(-n4cccn4)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H27Cl2F3N6O3/c1-19-16-26-29(18-42(19)30(45)22-6-13-27(34)28(35)17-22)41-32(40-20(2)21-4-11-25(12-5-21)47-33(36,37)38)44(31(26)46)24-9-7-23(8-10-24)43-15-3-14-39-43/h3-15,17,19-20H,16,18H2,1-2H3,(H,40,41)/t19-,20-/m1/s1
InChIKeyIFXIENSFKRJUKZ-WOJBJXKFSA-N
MW683.52 g/mol
LogP7.38
Rot. Bonds7

About (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 155113373) has the molecular formula C33H27Cl2F3N6O3 and a molecular weight of 683.52 g/mol. Its IUPAC name is (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID155113373
Molecular FormulaC33H27Cl2F3N6O3
Molecular Weight683.52 g/mol
Exact Mass682.15
IUPAC Name(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESC[C@@H]1Cc2c(nc(N[C@H](C)c3ccc(OC(F)(F)F)cc3)n(-c3ccc(-n4cccn4)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C33H27Cl2F3N6O3/c1-19-16-26-29(18-42(19)30(45)22-6-13-27(34)28(35)17-22)41-32(40-20(2)21-4-11-25(12-5-21)47-33(36,37)38)44(31(26)46)24-9-7-23(8-10-24)43-15-3-14-39-43/h3-15,17,19-20H,16,18H2,1-2H3,(H,40,41)/t19-,20-/m1/s1
InChIKeyIFXIENSFKRJUKZ-WOJBJXKFSA-N
XLogP7.38
TPSA94.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.52
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 155113373) is (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C[C@@H]1Cc2c(nc(N[C@H](C)c3ccc(OC(F)(F)F)cc3)n(-c3ccc(-n4cccn4)cc3)c2=O)CN1C(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is IFXIENSFKRJUKZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C33H27Cl2F3N6O3/c1-19-16-26-29(18-42(19)30(45)22-6-13-27(34)28(35)17-22)41-32(40-20(2)21-4-11-25(12-5-21)47-33(36,37)38)44(31(26)46)24-9-7-23(8-10-24)43-15-3-14-39-43/h3-15,17,19-20H,16,18H2,1-2H3,(H,40,41)/t19-,20-/m1/s1.
What are the key properties of (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 683.52 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-(3,4-dichlorobenzoyl)-6-methyl-3-(4-pyrazol-1-ylphenyl)-2-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 155113373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).