(2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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

C31H32F2N4O6 — CID 71267862

IUPAC(2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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
SMILESCc1nc2cc(C(=O)NCc3ccc(F)cc3O)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H32F2N4O6/c1-15-19-7-6-10-42-27(19)21(33)12-20(15)26-25(28(30(40)41)43-31(3,4)5)16(2)35-24-13-22(36-37(24)26)29(39)34-14-17-8-9-18(32)11-23(17)38/h8-9,11-13,28,38H,6-7,10,14H2,1-5H3,(H,34,39)(H,40,41)/t28-/m0/s1
InChIKeyLABCINYHJBSCGC-NDEPHWFRSA-N
MW594.62 g/mol
LogP5.19
Rot. Bonds7

About (2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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-2-hydroxyphenyl)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 71267862) has the molecular formula C31H32F2N4O6 and a molecular weight of 594.62 g/mol. Its IUPAC name is (2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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-2-hydroxyphenyl)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 CID71267862
Molecular FormulaC31H32F2N4O6
Molecular Weight594.62 g/mol
Exact Mass594.23
IUPAC Name(2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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
SMILESCc1nc2cc(C(=O)NCc3ccc(F)cc3O)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H32F2N4O6/c1-15-19-7-6-10-42-27(19)21(33)12-20(15)26-25(28(30(40)41)43-31(3,4)5)16(2)35-24-13-22(36-37(24)26)29(39)34-14-17-8-9-18(32)11-23(17)38/h8-9,11-13,28,38H,6-7,10,14H2,1-5H3,(H,34,39)(H,40,41)/t28-/m0/s1
InChIKeyLABCINYHJBSCGC-NDEPHWFRSA-N
XLogP5.19
TPSA135.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.62
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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-[(4-fluoro-2-hydroxyphenyl)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-2-hydroxyphenyl)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 71267862) is (2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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-2-hydroxyphenyl)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-2-hydroxyphenyl)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 Cc1nc2cc(C(=O)NCc3ccc(F)cc3O)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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 LABCINYHJBSCGC-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32F2N4O6/c1-15-19-7-6-10-42-27(19)21(33)12-20(15)26-25(28(30(40)41)43-31(3,4)5)16(2)35-24-13-22(36-37(24)26)29(39)34-14-17-8-9-18(32)11-23(17)38/h8-9,11-13,28,38H,6-7,10,14H2,1-5H3,(H,34,39)(H,40,41)/t28-/m0/s1.
What are the key properties of (2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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-2-hydroxyphenyl)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 594.62 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(4-fluoro-2-hydroxyphenyl)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 71267862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).