4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid

C25H18ClF4N3O2 — CID 166128343

IUPAC4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid
SMILESO=C(O)c1ccc(-c2c(F)cnc3cn(-c4cc(Cl)cc(C(F)(F)F)c4)nc23)cc1C1CCCC1
InChIInChI=1S/C25H18ClF4N3O2/c26-16-8-15(25(28,29)30)9-17(10-16)33-12-21-23(32-33)22(20(27)11-31-21)14-5-6-18(24(34)35)19(7-14)13-3-1-2-4-13/h5-13H,1-4H2,(H,34,35)
InChIKeyHBRMRDQZMHNELZ-UHFFFAOYSA-N
MW503.88 g/mol
LogP7.25
Rot. Bonds4

About 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid

4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid (PubChem CID 166128343) has the molecular formula C25H18ClF4N3O2 and a molecular weight of 503.88 g/mol. Its IUPAC name is 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid.

Molecular Properties

Compound Name4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid
PubChem CID166128343
Molecular FormulaC25H18ClF4N3O2
Molecular Weight503.88 g/mol
Exact Mass503.10
IUPAC Name4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid
SMILESO=C(O)c1ccc(-c2c(F)cnc3cn(-c4cc(Cl)cc(C(F)(F)F)c4)nc23)cc1C1CCCC1
InChIInChI=1S/C25H18ClF4N3O2/c26-16-8-15(25(28,29)30)9-17(10-16)33-12-21-23(32-33)22(20(27)11-31-21)14-5-6-18(24(34)35)19(7-14)13-3-1-2-4-13/h5-13H,1-4H2,(H,34,35)
InChIKeyHBRMRDQZMHNELZ-UHFFFAOYSA-N
XLogP7.25
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.88
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid?
The IUPAC name of 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid (CID 166128343) is 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid.
What is the SMILES notation for 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid?
The canonical SMILES for 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid is O=C(O)c1ccc(-c2c(F)cnc3cn(-c4cc(Cl)cc(C(F)(F)F)c4)nc23)cc1C1CCCC1.
What is the InChIKey of 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid?
The InChIKey is HBRMRDQZMHNELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF4N3O2/c26-16-8-15(25(28,29)30)9-17(10-16)33-12-21-23(32-33)22(20(27)11-31-21)14-5-6-18(24(34)35)19(7-14)13-3-1-2-4-13/h5-13H,1-4H2,(H,34,35).
What are the key properties of 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid?
4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid has a molecular weight of 503.88 g/mol, XLogP of 7.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-5-(trifluoromethyl)phenyl]-6-fluoropyrazolo[4,3-b]pyridin-7-yl]-2-cyclopentylbenzoic acid is sourced from PubChem (CID 166128343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).