(2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H34ClFN4O5 — CID 89407403

IUPAC(2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NC(Cl)Cc3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H34ClFN4O5/c1-17-20-12-9-13-42-28(20)22(34)15-21(17)27-26(29(31(40)41)43-32(3,4)5)18(2)35-25-16-23(37-38(25)27)30(39)36-24(33)14-19-10-7-6-8-11-19/h6-8,10-11,15-16,24,29H,9,12-14H2,1-5H3,(H,36,39)(H,40,41)/t24?,29-/m0/s1
InChIKeyLBOKRGXNRCGJHS-PEFOLFAWSA-N
MW609.10 g/mol
LogP5.96
Rot. Bonds8

About (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 89407403) has the molecular formula C32H34ClFN4O5 and a molecular weight of 609.10 g/mol. Its IUPAC name is (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID89407403
Molecular FormulaC32H34ClFN4O5
Molecular Weight609.10 g/mol
Exact Mass608.22
IUPAC Name(2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NC(Cl)Cc3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C32H34ClFN4O5/c1-17-20-12-9-13-42-28(20)22(34)15-21(17)27-26(29(31(40)41)43-32(3,4)5)18(2)35-25-16-23(37-38(25)27)30(39)36-24(33)14-19-10-7-6-8-11-19/h6-8,10-11,15-16,24,29H,9,12-14H2,1-5H3,(H,36,39)(H,40,41)/t24?,29-/m0/s1
InChIKeyLBOKRGXNRCGJHS-PEFOLFAWSA-N
XLogP5.96
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.10
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 89407403) is (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(C(=O)NC(Cl)Cc3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LBOKRGXNRCGJHS-PEFOLFAWSA-N. The full InChI is InChI=1S/C32H34ClFN4O5/c1-17-20-12-9-13-42-28(20)22(34)15-21(17)27-26(29(31(40)41)43-32(3,4)5)18(2)35-25-16-23(37-38(25)27)30(39)36-24(33)14-19-10-7-6-8-11-19/h6-8,10-11,15-16,24,29H,9,12-14H2,1-5H3,(H,36,39)(H,40,41)/t24?,29-/m0/s1.
What are the key properties of (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 609.10 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 89407403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).