1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C32H31F3N4O5S — CID 130203243

IUPAC1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC(O)C3)CC2)ccc1OCc1ccsc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H31F3N4O5S/c1-18-13-20(19-7-10-38(11-8-19)30(41)22-14-23(40)15-22)5-6-26(18)44-17-21-9-12-45-28(21)25-3-2-4-27(37-25)39-29(32(33,34)35)24(16-36-39)31(42)43/h2-6,9,12-13,16,19,22-23,40H,7-8,10-11,14-15,17H2,1H3,(H,42,43)
InChIKeyJISHTCNZCYCKSE-UHFFFAOYSA-N
MW640.68 g/mol
LogP6.08
Rot. Bonds8

About 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 130203243) has the molecular formula C32H31F3N4O5S and a molecular weight of 640.68 g/mol. Its IUPAC name is 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID130203243
Molecular FormulaC32H31F3N4O5S
Molecular Weight640.68 g/mol
Exact Mass640.20
IUPAC Name1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCc1cc(C2CCN(C(=O)C3CC(O)C3)CC2)ccc1OCc1ccsc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1
InChIInChI=1S/C32H31F3N4O5S/c1-18-13-20(19-7-10-38(11-8-19)30(41)22-14-23(40)15-22)5-6-26(18)44-17-21-9-12-45-28(21)25-3-2-4-27(37-25)39-29(32(33,34)35)24(16-36-39)31(42)43/h2-6,9,12-13,16,19,22-23,40H,7-8,10-11,14-15,17H2,1H3,(H,42,43)
InChIKeyJISHTCNZCYCKSE-UHFFFAOYSA-N
XLogP6.08
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid with MolForge

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Related Compounds

1-[6-[3-[[2-chloro-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628462
1-[6-[3-[[4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118628423
1-[6-[2-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626299
1-[6-[2-[[2-methyl-4-(1-methylsulfinylpiperidin-4-yl)phenoxy]methyl]cyclopenten-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 137412759
tert-butyl 4-[4-[[2-[6-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130203255
5-fluoro-1-[6-[3-[[2-methyl-4-(1-propanoylpiperidin-4-yl)phenoxy]methyl]-5-propan-2-ylthiophen-2-yl]-2-pyridinyl]pyrazole-4-carboxylic acid
CID 130438937
tert-butyl 4-[3-chloro-4-[[2-[6-(4-ethoxycarbonyl-5-fluoropyrazol-1-yl)-2-pyridinyl]thiophen-3-yl]methoxy]phenyl]piperidine-1-carboxylate
CID 130208534
1-[6-[2-[[4-(1-cyclopropylsulfonylpiperidin-4-yl)-2-fluorophenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59451996
1-[6-[2-[[4-(1-acetylpiperidin-4-yl)-3-methylphenyl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 59452077
ethyl 1-[6-[3-[(2-chloro-4-piperidin-4-ylphenoxy)methyl]thiophen-2-yl]-2-pyridinyl]-5-fluoropyrazole-4-carboxylate
CID 130208546
1-[6-[2-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]cyclohexen-1-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 118626304
1-[6-[3-[[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-ethylphenoxy]methyl]-5-methylthiophen-2-yl]-2-pyridinyl]-5-methylpyrazole-4-carboxylic acid
CID 130203079

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 130203243) is 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1cc(C2CCN(C(=O)C3CC(O)C3)CC2)ccc1OCc1ccsc1-c1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)n1.
What is the InChIKey of 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is JISHTCNZCYCKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N4O5S/c1-18-13-20(19-7-10-38(11-8-19)30(41)22-14-23(40)15-22)5-6-26(18)44-17-21-9-12-45-28(21)25-3-2-4-27(37-25)39-29(32(33,34)35)24(16-36-39)31(42)43/h2-6,9,12-13,16,19,22-23,40H,7-8,10-11,14-15,17H2,1H3,(H,42,43).
What are the key properties of 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 640.68 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[[4-[1-(3-hydroxycyclobutanecarbonyl)piperidin-4-yl]-2-methylphenoxy]methyl]thiophen-2-yl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 130203243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).