5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide

C30H28Cl2F3N7O4 — CID 155113345

IUPAC5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-n2c(N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)n(C)n1
InChIInChI=1S/C30H28Cl2F3N7O4/c1-15-11-20-24(14-41(15)27(44)18-7-10-21(31)22(32)12-18)38-29(37-16(2)17-5-8-19(9-6-17)46-30(33,34)35)42(28(20)45)25-13-23(26(43)36-3)39-40(25)4/h5-10,12-13,15-16H,11,14H2,1-4H3,(H,36,43)(H,37,38)/t15-,16+/m1/s1
InChIKeyXXURCECNKOGVEV-CVEARBPZSA-N
MW678.50 g/mol
LogP5.29
Rot. Bonds7

About 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide

5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide (PubChem CID 155113345) has the molecular formula C30H28Cl2F3N7O4 and a molecular weight of 678.50 g/mol. Its IUPAC name is 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide
PubChem CID155113345
Molecular FormulaC30H28Cl2F3N7O4
Molecular Weight678.50 g/mol
Exact Mass677.15
IUPAC Name5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(-n2c(N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)n(C)n1
InChIInChI=1S/C30H28Cl2F3N7O4/c1-15-11-20-24(14-41(15)27(44)18-7-10-21(31)22(32)12-18)38-29(37-16(2)17-5-8-19(9-6-17)46-30(33,34)35)42(28(20)45)25-13-23(26(43)36-3)39-40(25)4/h5-10,12-13,15-16H,11,14H2,1-4H3,(H,36,43)(H,37,38)/t15-,16+/m1/s1
InChIKeyXXURCECNKOGVEV-CVEARBPZSA-N
XLogP5.29
TPSA123.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.50
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide?
The IUPAC name of 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide (CID 155113345) is 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide is CNC(=O)c1cc(-n2c(N[C@@H](C)c3ccc(OC(F)(F)F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)n(C)n1.
What is the InChIKey of 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide?
The InChIKey is XXURCECNKOGVEV-CVEARBPZSA-N. The full InChI is InChI=1S/C30H28Cl2F3N7O4/c1-15-11-20-24(14-41(15)27(44)18-7-10-21(31)22(32)12-18)38-29(37-16(2)17-5-8-19(9-6-17)46-30(33,34)35)42(28(20)45)25-13-23(26(43)36-3)39-40(25)4/h5-10,12-13,15-16H,11,14H2,1-4H3,(H,36,43)(H,37,38)/t15-,16+/m1/s1.
What are the key properties of 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide?
5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide has a molecular weight of 678.50 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6R)-7-(3,4-dichlorobenzoyl)-6-methyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 155113345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).