4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid

C24H18ClF4N3O3 — CID 122458001

IUPAC4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCNC3)c(F)c1
InChIInChI=1S/C24H18ClF4N3O3/c25-16-3-1-2-15(23(7-8-23)24(27,28)29)19(16)21(33)32-18-11-30-9-6-14(18)20(31-32)13-5-4-12(22(34)35)10-17(13)26/h1-5,10,30H,6-9,11H2,(H,34,35)
InChIKeyUMLSSXQLTBKGOA-UHFFFAOYSA-N
MW507.87 g/mol
LogP4.97
Rot. Bonds4

About 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (PubChem CID 122458001) has the molecular formula C24H18ClF4N3O3 and a molecular weight of 507.87 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
PubChem CID122458001
Molecular FormulaC24H18ClF4N3O3
Molecular Weight507.87 g/mol
Exact Mass507.10
IUPAC Name4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCNC3)c(F)c1
InChIInChI=1S/C24H18ClF4N3O3/c25-16-3-1-2-15(23(7-8-23)24(27,28)29)19(16)21(33)32-18-11-30-9-6-14(18)20(31-32)13-5-4-12(22(34)35)10-17(13)26/h1-5,10,30H,6-9,11H2,(H,34,35)
InChIKeyUMLSSXQLTBKGOA-UHFFFAOYSA-N
XLogP4.97
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.87
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid (CID 122458001) is 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3(C(F)(F)F)CC3)c3c2CCNC3)c(F)c1.
What is the InChIKey of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
The InChIKey is UMLSSXQLTBKGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N3O3/c25-16-3-1-2-15(23(7-8-23)24(27,28)29)19(16)21(33)32-18-11-30-9-6-14(18)20(31-32)13-5-4-12(22(34)35)10-17(13)26/h1-5,10,30H,6-9,11H2,(H,34,35).
What are the key properties of 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid has a molecular weight of 507.87 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122458001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).