(2S)-2-[2-[(4-fluoro-3-methoxyphenyl)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

C32H34F2N4O6 — CID 71258205

IUPAC(2S)-2-[2-[(4-fluoro-3-methoxyphenyl)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
SMILESCOc1cc(CNC(=O)c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)n3n2)ccc1F
InChIInChI=1S/C32H34F2N4O6/c1-16-19-8-7-11-43-28(19)22(34)13-20(16)27-26(29(31(40)41)44-32(3,4)5)17(2)36-25-14-23(37-38(25)27)30(39)35-15-18-9-10-21(33)24(12-18)42-6/h9-10,12-14,29H,7-8,11,15H2,1-6H3,(H,35,39)(H,40,41)/t29-/m0/s1
InChIKeySIAAPVASBPAZJV-LJAQVGFWSA-N
MW608.64 g/mol
LogP5.50
Rot. Bonds8

About (2S)-2-[2-[(4-fluoro-3-methoxyphenyl)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-[(4-fluoro-3-methoxyphenyl)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 71258205) has the molecular formula C32H34F2N4O6 and a molecular weight of 608.64 g/mol. Its IUPAC name is (2S)-2-[2-[(4-fluoro-3-methoxyphenyl)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-[(4-fluoro-3-methoxyphenyl)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 CID71258205
Molecular FormulaC32H34F2N4O6
Molecular Weight608.64 g/mol
Exact Mass608.24
IUPAC Name(2S)-2-[2-[(4-fluoro-3-methoxyphenyl)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
SMILESCOc1cc(CNC(=O)c2cc3nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c4cc(F)c5c(c4C)CCCO5)n3n2)ccc1F
InChIInChI=1S/C32H34F2N4O6/c1-16-19-8-7-11-43-28(19)22(34)13-20(16)27-26(29(31(40)41)44-32(3,4)5)17(2)36-25-14-23(37-38(25)27)30(39)35-15-18-9-10-21(33)24(12-18)42-6/h9-10,12-14,29H,7-8,11,15H2,1-6H3,(H,35,39)(H,40,41)/t29-/m0/s1
InChIKeySIAAPVASBPAZJV-LJAQVGFWSA-N
XLogP5.50
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.64
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(4-fluoro-3-methoxyphenyl)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-[(4-fluoro-3-methoxyphenyl)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 71258205) is (2S)-2-[2-[(4-fluoro-3-methoxyphenyl)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-[(4-fluoro-3-methoxyphenyl)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-[(4-fluoro-3-methoxyphenyl)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 COc1cc(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-[(4-fluoro-3-methoxyphenyl)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 SIAAPVASBPAZJV-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34F2N4O6/c1-16-19-8-7-11-43-28(19)22(34)13-20(16)27-26(29(31(40)41)44-32(3,4)5)17(2)36-25-14-23(37-38(25)27)30(39)35-15-18-9-10-21(33)24(12-18)42-6/h9-10,12-14,29H,7-8,11,15H2,1-6H3,(H,35,39)(H,40,41)/t29-/m0/s1.
What are the key properties of (2S)-2-[2-[(4-fluoro-3-methoxyphenyl)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-[(4-fluoro-3-methoxyphenyl)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 608.64 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(4-fluoro-3-methoxyphenyl)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 71258205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).