4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

C25H23ClFN3O4 — CID 122454797

IUPAC4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3N3CCOCC3)c3c2CCCC3)c(F)c1
InChIInChI=1S/C25H23ClFN3O4/c26-18-5-3-7-21(29-10-12-34-13-11-29)22(18)24(31)30-20-6-2-1-4-17(20)23(28-30)16-9-8-15(25(32)33)14-19(16)27/h3,5,7-9,14H,1-2,4,6,10-13H2,(H,32,33)
InChIKeyBMTTUMIBMFVYDT-UHFFFAOYSA-N
MW483.93 g/mol
LogP4.44
Rot. Bonds4

About 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (PubChem CID 122454797) has the molecular formula C25H23ClFN3O4 and a molecular weight of 483.93 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
PubChem CID122454797
Molecular FormulaC25H23ClFN3O4
Molecular Weight483.93 g/mol
Exact Mass483.14
IUPAC Name4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3N3CCOCC3)c3c2CCCC3)c(F)c1
InChIInChI=1S/C25H23ClFN3O4/c26-18-5-3-7-21(29-10-12-34-13-11-29)22(18)24(31)30-20-6-2-1-4-17(20)23(28-30)16-9-8-15(25(32)33)14-19(16)27/h3,5,7-9,14H,1-2,4,6,10-13H2,(H,32,33)
InChIKeyBMTTUMIBMFVYDT-UHFFFAOYSA-N
XLogP4.44
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid (CID 122454797) is 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3N3CCOCC3)c3c2CCCC3)c(F)c1.
What is the InChIKey of 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is BMTTUMIBMFVYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O4/c26-18-5-3-7-21(29-10-12-34-13-11-29)22(18)24(31)30-20-6-2-1-4-17(20)23(28-30)16-9-8-15(25(32)33)14-19(16)27/h3,5,7-9,14H,1-2,4,6,10-13H2,(H,32,33).
What are the key properties of 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 483.93 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).