(2S)-2-[2-[(2,3-dichlorophenyl)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

C32H33Cl2FN4O4 — CID 71267870

IUPAC(2S)-2-[2-[(2,3-dichlorophenyl)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
SMILESCc1nc2cc(C(=O)NCc3cccc(Cl)c3Cl)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](CC(C)(C)C)C(=O)O
InChIInChI=1S/C32H33Cl2FN4O4/c1-16-19-9-7-11-43-29(19)23(35)12-20(16)28-26(21(31(41)42)14-32(3,4)5)17(2)37-25-13-24(38-39(25)28)30(40)36-15-18-8-6-10-22(33)27(18)34/h6,8,10,12-13,21H,7,9,11,14-15H2,1-5H3,(H,36,40)(H,41,42)/t21-/m0/s1
InChIKeyXPDBBKAMIMGUSZ-NRFANRHFSA-N
MW627.54 g/mol
LogP7.32
Rot. Bonds7

About (2S)-2-[2-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)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 71267870) has the molecular formula C32H33Cl2FN4O4 and a molecular weight of 627.54 g/mol. Its IUPAC name is (2S)-2-[2-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)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 CID71267870
Molecular FormulaC32H33Cl2FN4O4
Molecular Weight627.54 g/mol
Exact Mass626.19
IUPAC Name(2S)-2-[2-[(2,3-dichlorophenyl)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
SMILESCc1nc2cc(C(=O)NCc3cccc(Cl)c3Cl)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](CC(C)(C)C)C(=O)O
InChIInChI=1S/C32H33Cl2FN4O4/c1-16-19-9-7-11-43-29(19)23(35)12-20(16)28-26(21(31(41)42)14-32(3,4)5)17(2)37-25-13-24(38-39(25)28)30(40)36-15-18-8-6-10-22(33)27(18)34/h6,8,10,12-13,21H,7,9,11,14-15H2,1-5H3,(H,36,40)(H,41,42)/t21-/m0/s1
InChIKeyXPDBBKAMIMGUSZ-NRFANRHFSA-N
XLogP7.32
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.54
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)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 71267870) is (2S)-2-[2-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)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)NCc3cccc(Cl)c3Cl)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](CC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(2,3-dichlorophenyl)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 XPDBBKAMIMGUSZ-NRFANRHFSA-N. The full InChI is InChI=1S/C32H33Cl2FN4O4/c1-16-19-9-7-11-43-29(19)23(35)12-20(16)28-26(21(31(41)42)14-32(3,4)5)17(2)37-25-13-24(38-39(25)28)30(40)36-15-18-8-6-10-22(33)27(18)34/h6,8,10,12-13,21H,7,9,11,14-15H2,1-5H3,(H,36,40)(H,41,42)/t21-/m0/s1.
What are the key properties of (2S)-2-[2-[(2,3-dichlorophenyl)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-[(2,3-dichlorophenyl)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 627.54 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2,3-dichlorophenyl)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 71267870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).