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

C29H28Cl2FN7O3 — CID 167416494

IUPAC3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2c(N[C@@H](C)c3ccc(F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)nn1C
InChIInChI=1S/C29H28Cl2FN7O3/c1-15-11-20-23(14-38(15)27(41)18-7-10-21(30)22(31)12-18)35-29(34-16(2)17-5-8-19(32)9-6-17)39(28(20)42)25-13-24(26(40)33-3)37(4)36-25/h5-10,12-13,15-16H,11,14H2,1-4H3,(H,33,40)(H,34,35)/t15-,16+/m1/s1
InChIKeyOPJOUJLPQFNCMA-CVEARBPZSA-N
MW612.49 g/mol
LogP4.53
Rot. Bonds6

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

3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 167416494) has the molecular formula C29H28Cl2FN7O3 and a molecular weight of 612.49 g/mol. Its IUPAC name is 3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
PubChem CID167416494
Molecular FormulaC29H28Cl2FN7O3
Molecular Weight612.49 g/mol
Exact Mass611.16
IUPAC Name3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
SMILESCNC(=O)c1cc(-n2c(N[C@@H](C)c3ccc(F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)nn1C
InChIInChI=1S/C29H28Cl2FN7O3/c1-15-11-20-23(14-38(15)27(41)18-7-10-21(30)22(31)12-18)35-29(34-16(2)17-5-8-19(32)9-6-17)39(28(20)42)25-13-24(26(40)33-3)37(4)36-25/h5-10,12-13,15-16H,11,14H2,1-4H3,(H,33,40)(H,34,35)/t15-,16+/m1/s1
InChIKeyOPJOUJLPQFNCMA-CVEARBPZSA-N
XLogP4.53
TPSA114.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide (CID 167416494) is 3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide is CNC(=O)c1cc(-n2c(N[C@@H](C)c3ccc(F)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(Cl)c2)C3)nn1C.
What is the InChIKey of 3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is OPJOUJLPQFNCMA-CVEARBPZSA-N. The full InChI is InChI=1S/C29H28Cl2FN7O3/c1-15-11-20-23(14-38(15)27(41)18-7-10-21(30)22(31)12-18)35-29(34-16(2)17-5-8-19(32)9-6-17)39(28(20)42)25-13-24(26(40)33-3)37(4)36-25/h5-10,12-13,15-16H,11,14H2,1-4H3,(H,33,40)(H,34,35)/t15-,16+/m1/s1.
What are the key properties of 3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?
3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 612.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-7-(3,4-dichlorobenzoyl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 167416494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).