3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid

C29H30FN3O6S — CID 172616248

IUPAC3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(CS(=O)(=O)c3ccc(C(=O)O)cc3C#Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C29H30FN3O6S/c1-29(2,3)39-28(36)32-15-13-25(14-16-32)33-17-12-24(31-33)19-40(37,38)26-11-8-22(27(34)35)18-21(26)7-4-20-5-9-23(30)10-6-20/h5-6,8-12,17-18,25H,13-16,19H2,1-3H3,(H,34,35)
InChIKeyPJMLCXJQVOYVFQ-UHFFFAOYSA-N
MW567.64 g/mol
LogP4.67
Rot. Bonds5

About 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid

3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid (PubChem CID 172616248) has the molecular formula C29H30FN3O6S and a molecular weight of 567.64 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid
PubChem CID172616248
Molecular FormulaC29H30FN3O6S
Molecular Weight567.64 g/mol
Exact Mass567.18
IUPAC Name3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid
SMILESCC(C)(C)OC(=O)N1CCC(n2ccc(CS(=O)(=O)c3ccc(C(=O)O)cc3C#Cc3ccc(F)cc3)n2)CC1
InChIInChI=1S/C29H30FN3O6S/c1-29(2,3)39-28(36)32-15-13-25(14-16-32)33-17-12-24(31-33)19-40(37,38)26-11-8-22(27(34)35)18-21(26)7-4-20-5-9-23(30)10-6-20/h5-6,8-12,17-18,25H,13-16,19H2,1-3H3,(H,34,35)
InChIKeyPJMLCXJQVOYVFQ-UHFFFAOYSA-N
XLogP4.67
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[4-cyano-3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 162737688
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 162737913
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
3-fluoro-4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-oxopyrrolidin-3-yl]oxybenzoic acid
CID 67469694
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[3-[4-[(E)-1,1-difluorobut-2-enyl]benzoyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 169204824
tert-butyl 4-[4-(5-cyano-2-fluorophenyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 172915331
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid (CID 172616248) is 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid is CC(C)(C)OC(=O)N1CCC(n2ccc(CS(=O)(=O)c3ccc(C(=O)O)cc3C#Cc3ccc(F)cc3)n2)CC1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid?
The InChIKey is PJMLCXJQVOYVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O6S/c1-29(2,3)39-28(36)32-15-13-25(14-16-32)33-17-12-24(31-33)19-40(37,38)26-11-8-22(27(34)35)18-21(26)7-4-20-5-9-23(30)10-6-20/h5-6,8-12,17-18,25H,13-16,19H2,1-3H3,(H,34,35).
What are the key properties of 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid?
3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid has a molecular weight of 567.64 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethynyl]-4-[[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-3-yl]methylsulfonyl]benzoic acid is sourced from PubChem (CID 172616248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).