(2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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

C33H36F2N4O5 — CID 71258177

IUPAC(2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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
SMILESCCc1cc(CNC(=O)c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)n3n2)ccc1F
InChIInChI=1S/C33H36F2N4O5/c1-7-20-13-19(10-11-23(20)34)16-36-31(40)25-15-26-37-18(3)27(30(32(41)42)44-33(4,5)6)28(39(26)38-25)22-14-24(35)29-21(17(22)2)9-8-12-43-29/h10-11,13-15,30H,7-9,12,16H2,1-6H3,(H,36,40)(H,41,42)/t30-/m0/s1
InChIKeyXMNLZOIGYHMBEN-PMERELPUSA-N
MW606.67 g/mol
LogP6.05
Rot. Bonds8

About (2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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 71258177) has the molecular formula C33H36F2N4O5 and a molecular weight of 606.67 g/mol. Its IUPAC name is (2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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 CID71258177
Molecular FormulaC33H36F2N4O5
Molecular Weight606.67 g/mol
Exact Mass606.27
IUPAC Name(2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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
SMILESCCc1cc(CNC(=O)c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)n3n2)ccc1F
InChIInChI=1S/C33H36F2N4O5/c1-7-20-13-19(10-11-23(20)34)16-36-31(40)25-15-26-37-18(3)27(30(32(41)42)44-33(4,5)6)28(39(26)38-25)22-14-24(35)29-21(17(22)2)9-8-12-43-29/h10-11,13-15,30H,7-9,12,16H2,1-6H3,(H,36,40)(H,41,42)/t30-/m0/s1
InChIKeyXMNLZOIGYHMBEN-PMERELPUSA-N
XLogP6.05
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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 71258177) is (2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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 CCc1cc(CNC(=O)c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)n3n2)ccc1F.
What is the InChIKey of (2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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 XMNLZOIGYHMBEN-PMERELPUSA-N. The full InChI is InChI=1S/C33H36F2N4O5/c1-7-20-13-19(10-11-23(20)34)16-36-31(40)25-15-26-37-18(3)27(30(32(41)42)44-33(4,5)6)28(39(26)38-25)22-14-24(35)29-21(17(22)2)9-8-12-43-29/h10-11,13-15,30H,7-9,12,16H2,1-6H3,(H,36,40)(H,41,42)/t30-/m0/s1.
What are the key properties of (2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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 606.67 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(3-ethyl-4-fluorophenyl)methylcarbamoyl]-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 71258177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).