4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid

C20H15ClF4N4O2 — CID 122454762

IUPAC4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(Nc3c(Cl)cncc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C20H15ClF4N4O2/c21-13-9-26-8-12(20(23,24)25)17(13)27-18-11-3-1-2-4-15(11)29(28-18)16-6-5-10(19(30)31)7-14(16)22/h5-9H,1-4H2,(H,30,31)(H,26,27,28)
InChIKeyQGGOODZHRZRGGU-UHFFFAOYSA-N
MW454.81 g/mol
LogP5.40
Rot. Bonds4

About 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid

4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid (PubChem CID 122454762) has the molecular formula C20H15ClF4N4O2 and a molecular weight of 454.81 g/mol. Its IUPAC name is 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
PubChem CID122454762
Molecular FormulaC20H15ClF4N4O2
Molecular Weight454.81 g/mol
Exact Mass454.08
IUPAC Name4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(Nc3c(Cl)cncc3C(F)(F)F)c3c2CCCC3)c(F)c1
InChIInChI=1S/C20H15ClF4N4O2/c21-13-9-26-8-12(20(23,24)25)17(13)27-18-11-3-1-2-4-15(11)29(28-18)16-6-5-10(19(30)31)7-14(16)22/h5-9H,1-4H2,(H,30,31)(H,26,27,28)
InChIKeyQGGOODZHRZRGGU-UHFFFAOYSA-N
XLogP5.40
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.81
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid (CID 122454762) is 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2nc(Nc3c(Cl)cncc3C(F)(F)F)c3c2CCCC3)c(F)c1.
What is the InChIKey of 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is QGGOODZHRZRGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N4O2/c21-13-9-26-8-12(20(23,24)25)17(13)27-18-11-3-1-2-4-15(11)29(28-18)16-6-5-10(19(30)31)7-14(16)22/h5-9H,1-4H2,(H,30,31)(H,26,27,28).
What are the key properties of 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid?
4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 454.81 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5,6,7-tetrahydroindazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).