4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid

C29H22ClF4N3O5 — CID 73294750

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid
SMILESC[C@@H]1CN(C(=O)c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)C[C@H](C)O1
InChIInChI=1S/C29H22ClF4N3O5/c1-14-12-36(13-15(2)42-14)26(38)16-6-9-19-23(11-16)37(27(39)24-20(29(32,33)34)4-3-5-21(24)30)35-25(19)18-8-7-17(28(40)41)10-22(18)31/h3-11,14-15H,12-13H2,1-2H3,(H,40,41)/t14-,15+
InChIKeyFYCDYBZKAVRDMF-GASCZTMLSA-N
MW603.96 g/mol
LogP6.15
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73294750) has the molecular formula C29H22ClF4N3O5 and a molecular weight of 603.96 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73294750
Molecular FormulaC29H22ClF4N3O5
Molecular Weight603.96 g/mol
Exact Mass603.12
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid
SMILESC[C@@H]1CN(C(=O)c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)C[C@H](C)O1
InChIInChI=1S/C29H22ClF4N3O5/c1-14-12-36(13-15(2)42-14)26(38)16-6-9-19-23(11-16)37(27(39)24-20(29(32,33)34)4-3-5-21(24)30)35-25(19)18-8-7-17(28(40)41)10-22(18)31/h3-11,14-15H,12-13H2,1-2H3,(H,40,41)/t14-,15+
InChIKeyFYCDYBZKAVRDMF-GASCZTMLSA-N
XLogP6.15
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.96
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-1h-Indazol-3-Yl}benzoic Acid
CID 68159303
4-{1-[2-Chloro-6-(Trifluoromethyl)benzoyl]-4-Fluoro-1h-Indazol-3-Yl}-3-Fluorobenzoic Acid
CID 88920218
Sodium;4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-hydroxyethylcarbamoyl)indazol-3-yl]benzoate
CID 68279056
3-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920230
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]-2-fluorobenzoic acid
CID 88920235
2-Chloro-4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindazol-3-yl]benzoic acid
CID 88920270
US10196354, Example 36B
CID 72943567
US10221142, Example 12A-A
CID 122458016
US10221142, Example 21A
CID 122458080
US10221142, Example 21E
CID 122492580
US10221142, Example 21R
CID 122492586
US10221142, Example 21N
CID 122492599

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid (CID 73294750) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid is C[C@@H]1CN(C(=O)c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)C[C@H](C)O1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is FYCDYBZKAVRDMF-GASCZTMLSA-N. The full InChI is InChI=1S/C29H22ClF4N3O5/c1-14-12-36(13-15(2)42-14)26(38)16-6-9-19-23(11-16)37(27(39)24-20(29(32,33)34)4-3-5-21(24)30)35-25(19)18-8-7-17(28(40)41)10-22(18)31/h3-11,14-15H,12-13H2,1-2H3,(H,40,41)/t14-,15+.
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 603.96 g/mol, XLogP of 6.15, 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-(trifluoromethyl)benzoyl]-6-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73294750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).