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

C33H34FN5O4 — CID 66695797

IUPAC(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3cccc(-c4cnn(C)c4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H34FN5O4/c1-18-23-11-8-12-42-30(23)25(34)14-24(18)29-28(31(32(40)41)43-33(3,4)5)19(2)36-27-15-26(37-39(27)29)21-10-7-9-20(13-21)22-16-35-38(6)17-22/h7,9-10,13-17,31H,8,11-12H2,1-6H3,(H,40,41)/t31-/m0/s1
InChIKeyWUMWTPZVRBKZPM-HKBQPEDESA-N
MW583.66 g/mol
LogP6.49
Rot. Bonds6

About (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]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-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66695797) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]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-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66695797
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC Name(2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2cc(-c3cccc(-c4cnn(C)c4)c3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C33H34FN5O4/c1-18-23-11-8-12-42-30(23)25(34)14-24(18)29-28(31(32(40)41)43-33(3,4)5)19(2)36-27-15-26(37-39(27)29)21-10-7-9-20(13-21)22-16-35-38(6)17-22/h7,9-10,13-17,31H,8,11-12H2,1-6H3,(H,40,41)/t31-/m0/s1
InChIKeyWUMWTPZVRBKZPM-HKBQPEDESA-N
XLogP6.49
TPSA103.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[3-(1-methylpyrazol-4-yl)phenyl]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-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66695797) is (2S)-2-[7-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-5-methyl-2-[3-(1-methylpyrazol-4-yl)phenyl]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-[3-(1-methylpyrazol-4-yl)phenyl]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-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2cc(-c3cccc(-c4cnn(C)c4)c3)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-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WUMWTPZVRBKZPM-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-18-23-11-8-12-42-30(23)25(34)14-24(18)29-28(31(32(40)41)43-33(3,4)5)19(2)36-27-15-26(37-39(27)29)21-10-7-9-20(13-21)22-16-35-38(6)17-22/h7,9-10,13-17,31H,8,11-12H2,1-6H3,(H,40,41)/t31-/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-[3-(1-methylpyrazol-4-yl)phenyl]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-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 583.66 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 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-[3-(1-methylpyrazol-4-yl)phenyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66695797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).