(2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid

C33H35Cl2FN4O4 — CID 71267853

About (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid

(2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid (PubChem CID 71267853) has the molecular formula C33H35Cl2FN4O4 and a molecular weight of 641.57 g/mol. Its IUPAC name is (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid
• PubChem CID: 71267853
• Molecular Formula: C33H35Cl2FN4O4
• Molecular Weight: 641.57 g/mol
• Exact Mass: 640.20
• IUPAC Name: (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid
• SMILES: Cc1nc2cc(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](CC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H35Cl2FN4O4/c1-17-20-8-7-11-44-30(20)25(36)13-21(17)29-28(22(32(42)43)15-33(3,4)5)18(2)37-27-14-26(38-40(27)29)31(41)39(6)16-19-9-10-23(34)24(35)12-19/h9-10,12-14,22H,7-8,11,15-16H2,1-6H3,(H,42,43)/t22-/m0/s1
• InChIKey: DKTOZQBQQGZAEL-QFIPXVFZSA-N
• XLogP: 7.66
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.57
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid?

The IUPAC name of (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid (CID 71267853) is (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid.

What is the SMILES notation for (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid?

The canonical SMILES for (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid is Cc1nc2cc(C(=O)N(C)Cc3ccc(Cl)c(Cl)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](CC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid?

The InChIKey is DKTOZQBQQGZAEL-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H35Cl2FN4O4/c1-17-20-8-7-11-44-30(20)25(36)13-21(17)29-28(22(32(42)43)15-33(3,4)5)18(2)37-27-14-26(38-40(27)29)31(41)39(6)16-19-9-10-23(34)24(35)12-19/h9-10,12-14,22H,7-8,11,15-16H2,1-6H3,(H,42,43)/t22-/m0/s1.

What are the key properties of (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid?

(2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid has a molecular weight of 641.57 g/mol, XLogP of 7.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 71267853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).