(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H35FN4O6 — CID 71259146

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCC3CCCO3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H35FN4O6/c1-15-18-9-7-11-39-25(18)20(30)12-19(15)24-23(26(28(36)37)40-29(3,4)5)16(2)32-22-13-21(33-34(22)24)27(35)31-14-17-8-6-10-38-17/h12-13,17,26H,6-11,14H2,1-5H3,(H,31,35)(H,36,37)/t17?,26-/m0/s1
InChIKeyYWZMDUNBOLKUQB-KKFPZRRJSA-N
MW554.62 g/mol
LogP4.33
Rot. Bonds7

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

(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71259146) has the molecular formula C29H35FN4O6 and a molecular weight of 554.62 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71259146
Molecular FormulaC29H35FN4O6
Molecular Weight554.62 g/mol
Exact Mass554.25
IUPAC Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(C(=O)NCC3CCCO3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H35FN4O6/c1-15-18-9-7-11-39-25(18)20(30)12-19(15)24-23(26(28(36)37)40-29(3,4)5)16(2)32-22-13-21(33-34(22)24)27(35)31-14-17-8-6-10-38-17/h12-13,17,26H,6-11,14H2,1-5H3,(H,31,35)(H,36,37)/t17?,26-/m0/s1
InChIKeyYWZMDUNBOLKUQB-KKFPZRRJSA-N
XLogP4.33
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.62
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[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-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71259146) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(C(=O)NCC3CCCO3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is YWZMDUNBOLKUQB-KKFPZRRJSA-N. The full InChI is InChI=1S/C29H35FN4O6/c1-15-18-9-7-11-39-25(18)20(30)12-19(15)24-23(26(28(36)37)40-29(3,4)5)16(2)32-22-13-21(33-34(22)24)27(35)31-14-17-8-6-10-38-17/h12-13,17,26H,6-11,14H2,1-5H3,(H,31,35)(H,36,37)/t17?,26-/m0/s1.
What are the key properties of (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 554.62 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(oxolan-2-ylmethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71259146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).