2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

C31H27FN4O2 — CID 91092905

IUPAC2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESC=Cc1c(-c2ccc(F)cc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C31H27FN4O2/c1-2-27-29(20-11-13-24(32)14-12-20)30(21-9-7-19(8-10-21)15-28(37)38)35-31-25(18-34-36(27)31)23-16-22-5-3-4-6-26(22)33-17-23/h2-6,11-14,16-19,21H,1,7-10,15H2,(H,37,38)
InChIKeyPTRGFQFVGZAPSM-UHFFFAOYSA-N
MW506.58 g/mol
LogP7.14
Rot. Bonds6

About 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid

2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (PubChem CID 91092905) has the molecular formula C31H27FN4O2 and a molecular weight of 506.58 g/mol. Its IUPAC name is 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
PubChem CID91092905
Molecular FormulaC31H27FN4O2
Molecular Weight506.58 g/mol
Exact Mass506.21
IUPAC Name2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid
SMILESC=Cc1c(-c2ccc(F)cc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C31H27FN4O2/c1-2-27-29(20-11-13-24(32)14-12-20)30(21-9-7-19(8-10-21)15-28(37)38)35-31-25(18-34-36(27)31)23-16-22-5-3-4-6-26(22)33-17-23/h2-6,11-14,16-19,21H,1,7-10,15H2,(H,37,38)
InChIKeyPTRGFQFVGZAPSM-UHFFFAOYSA-N
XLogP7.14
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.58
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid with MolForge

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Related Compounds

(2~{S},3~{S})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 57385622
Piperidinyl triazole derivative 3
CID 54597250
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 20664141
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354
(4-(4-(7-Aminopyrazolo(1,5-a)pyrimidin-6-yl)phenyl)cyclohexyl)acetic acid
CID 56933229
2-[1-[2-[(1,4-Dimethylpyrazol-5-yl)methyl]-4-fluorophenyl]-6-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 71225800
3-[4-[8-Morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]propanoic acid
CID 121596889
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrido[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401914
cis-(1R,2S)-2-[4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]cyclopropane-1-carboxylic acid
CID 117728597
3-Methyl-3-[4-[8-morpholin-4-yl-2-(3-quinolin-2-ylcyclobutyl)imidazo[1,2-b]pyridazin-3-yl]phenyl]butanoic acid
CID 121596890
US10030027, Example 22A
CID 129242619

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid (CID 91092905) is 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is C=Cc1c(-c2ccc(F)cc2)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
The InChIKey is PTRGFQFVGZAPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O2/c1-2-27-29(20-11-13-24(32)14-12-20)30(21-9-7-19(8-10-21)15-28(37)38)35-31-25(18-34-36(27)31)23-16-22-5-3-4-6-26(22)33-17-23/h2-6,11-14,16-19,21H,1,7-10,15H2,(H,37,38).
What are the key properties of 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid?
2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid has a molecular weight of 506.58 g/mol, XLogP of 7.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-ethenyl-6-(4-fluorophenyl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid is sourced from PubChem (CID 91092905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).