(2S)-2-[2-(cyclohexylmethylcarbamoyl)-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

C31H39FN4O5 — CID 71258195

IUPAC(2S)-2-[2-(cyclohexylmethylcarbamoyl)-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)NCC3CCCCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H39FN4O5/c1-17-20-12-9-13-40-27(20)22(32)14-21(17)26-25(28(30(38)39)41-31(3,4)5)18(2)34-24-15-23(35-36(24)26)29(37)33-16-19-10-7-6-8-11-19/h14-15,19,28H,6-13,16H2,1-5H3,(H,33,37)(H,38,39)/t28-/m0/s1
InChIKeyWSCLMKQNAGBUBP-NDEPHWFRSA-N
MW566.67 g/mol
LogP5.73
Rot. Bonds7

About (2S)-2-[2-(cyclohexylmethylcarbamoyl)-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-(cyclohexylmethylcarbamoyl)-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 71258195) has the molecular formula C31H39FN4O5 and a molecular weight of 566.67 g/mol. Its IUPAC name is (2S)-2-[2-(cyclohexylmethylcarbamoyl)-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-(cyclohexylmethylcarbamoyl)-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 CID71258195
Molecular FormulaC31H39FN4O5
Molecular Weight566.67 g/mol
Exact Mass566.29
IUPAC Name(2S)-2-[2-(cyclohexylmethylcarbamoyl)-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)NCC3CCCCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C31H39FN4O5/c1-17-20-12-9-13-40-27(20)22(32)14-21(17)26-25(28(30(38)39)41-31(3,4)5)18(2)34-24-15-23(35-36(24)26)29(37)33-16-19-10-7-6-8-11-19/h14-15,19,28H,6-13,16H2,1-5H3,(H,33,37)(H,38,39)/t28-/m0/s1
InChIKeyWSCLMKQNAGBUBP-NDEPHWFRSA-N
XLogP5.73
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-(cyclohexylmethylcarbamoyl)-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-(cyclohexylmethylcarbamoyl)-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-(cyclohexylmethylcarbamoyl)-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 71258195) is (2S)-2-[2-(cyclohexylmethylcarbamoyl)-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-(cyclohexylmethylcarbamoyl)-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-(cyclohexylmethylcarbamoyl)-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)NCC3CCCCC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-(cyclohexylmethylcarbamoyl)-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 WSCLMKQNAGBUBP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H39FN4O5/c1-17-20-12-9-13-40-27(20)22(32)14-21(17)26-25(28(30(38)39)41-31(3,4)5)18(2)34-24-15-23(35-36(24)26)29(37)33-16-19-10-7-6-8-11-19/h14-15,19,28H,6-13,16H2,1-5H3,(H,33,37)(H,38,39)/t28-/m0/s1.
What are the key properties of (2S)-2-[2-(cyclohexylmethylcarbamoyl)-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-(cyclohexylmethylcarbamoyl)-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 566.67 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(cyclohexylmethylcarbamoyl)-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 71258195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).