(2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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

C38H46FN5O5 — CID 71259162

IUPAC(2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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)NCCC3CCN(Cc4ccccc4)CC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H46FN5O5/c1-23-27-12-9-19-48-34(27)29(39)20-28(23)33-32(35(37(46)47)49-38(3,4)5)24(2)41-31-21-30(42-44(31)33)36(45)40-16-13-25-14-17-43(18-15-25)22-26-10-7-6-8-11-26/h6-8,10-11,20-21,25,35H,9,12-19,22H2,1-5H3,(H,40,45)(H,46,47)/t35-/m0/s1
InChIKeySKLWHDJUQMHUCW-DHUJRADRSA-N
MW671.81 g/mol
LogP6.45
Rot. Bonds10

About (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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 71259162) has the molecular formula C38H46FN5O5 and a molecular weight of 671.81 g/mol. Its IUPAC name is (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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 CID71259162
Molecular FormulaC38H46FN5O5
Molecular Weight671.81 g/mol
Exact Mass671.35
IUPAC Name(2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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)NCCC3CCN(Cc4ccccc4)CC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C38H46FN5O5/c1-23-27-12-9-19-48-34(27)29(39)20-28(23)33-32(35(37(46)47)49-38(3,4)5)24(2)41-31-21-30(42-44(31)33)36(45)40-16-13-25-14-17-43(18-15-25)22-26-10-7-6-8-11-26/h6-8,10-11,20-21,25,35H,9,12-19,22H2,1-5H3,(H,40,45)(H,46,47)/t35-/m0/s1
InChIKeySKLWHDJUQMHUCW-DHUJRADRSA-N
XLogP6.45
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.81
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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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Related Compounds

2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[2-(oxan-4-yl)ethylcarbamoyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78058249
2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(3-phenylpropylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78055475
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(2-phenoxyethylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71258184
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-(phenylcarbamoyl)pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71259190
(2S)-2-[2-[(1-chloro-2-phenylethyl)carbamoyl]-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 89407403
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-[2-(1-hydroxycyclopentyl)ethylcarbamoyl]-5-methylpyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71258276
(2S)-2-[2-[2-(1,3-benzothiazol-2-yl)ethylcarbamoyl]-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 71258171
(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
(2S)-2-[2-(1,3-benzothiazol-2-ylmethylcarbamoyl)-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 71259171
(2S)-2-[2-(benzylamino)-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 86575389
(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[(2-phenylacetyl)amino]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71730432
(2S)-2-[2-[(4-fluoro-2-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 71258201

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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 71259162) is (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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)NCCC3CCN(Cc4ccccc4)CC3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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 SKLWHDJUQMHUCW-DHUJRADRSA-N. The full InChI is InChI=1S/C38H46FN5O5/c1-23-27-12-9-19-48-34(27)29(39)20-28(23)33-32(35(37(46)47)49-38(3,4)5)24(2)41-31-21-30(42-44(31)33)36(45)40-16-13-25-14-17-43(18-15-25)22-26-10-7-6-8-11-26/h6-8,10-11,20-21,25,35H,9,12-19,22H2,1-5H3,(H,40,45)(H,46,47)/t35-/m0/s1.
What are the key properties of (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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 671.81 g/mol, XLogP of 6.45, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-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 71259162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).