1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H26ClF3N4O2 — CID 57331361

IUPAC1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cc(Cl)ccc3-c3ccc(N4CCC(C5CC5)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H26ClF3N4O2/c31-21-8-11-23(20-6-9-22(10-7-20)37-14-12-19(13-15-37)18-4-5-18)24(16-21)26-2-1-3-27(36-26)38-28(30(32,33)34)25(17-35-38)29(39)40/h1-3,6-11,16-19H,4-5,12-15H2,(H,39,40)
InChIKeyJRQZPVOEMOVCSI-UHFFFAOYSA-N
MW567.01 g/mol
LogP7.60
Rot. Bonds6

About 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 57331361) has the molecular formula C30H26ClF3N4O2 and a molecular weight of 567.01 g/mol. Its IUPAC name is 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID57331361
Molecular FormulaC30H26ClF3N4O2
Molecular Weight567.01 g/mol
Exact Mass566.17
IUPAC Name1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2cccc(-c3cc(Cl)ccc3-c3ccc(N4CCC(C5CC5)CC4)cc3)n2)c1C(F)(F)F
InChIInChI=1S/C30H26ClF3N4O2/c31-21-8-11-23(20-6-9-22(10-7-20)37-14-12-19(13-15-37)18-4-5-18)24(16-21)26-2-1-3-27(36-26)38-28(30(32,33)34)25(17-35-38)29(39)40/h1-3,6-11,16-19H,4-5,12-15H2,(H,39,40)
InChIKeyJRQZPVOEMOVCSI-UHFFFAOYSA-N
XLogP7.60
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.01
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 57331361) is 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2cccc(-c3cc(Cl)ccc3-c3ccc(N4CCC(C5CC5)CC4)cc3)n2)c1C(F)(F)F.
What is the InChIKey of 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is JRQZPVOEMOVCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O2/c31-21-8-11-23(20-6-9-22(10-7-20)37-14-12-19(13-15-37)18-4-5-18)24(16-21)26-2-1-3-27(36-26)38-28(30(32,33)34)25(17-35-38)29(39)40/h1-3,6-11,16-19H,4-5,12-15H2,(H,39,40).
What are the key properties of 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 567.01 g/mol, XLogP of 7.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-chloro-2-[4-(4-cyclopropylpiperidin-1-yl)phenyl]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 57331361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).