1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid

C32H32F3N5O5 — CID 151242282

IUPAC1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)O)nn(CCN4CCOCC4)c3c2)c1)c1cc(N2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H32F3N5O5/c33-32(34,35)24-16-23(18-26(20-24)39-10-14-45-15-11-39)30(41)36-25-3-1-2-21(17-25)22-4-5-27-28(19-22)40(37-29(27)31(42)43)7-6-38-8-12-44-13-9-38/h1-5,16-20H,6-15H2,(H,36,41)(H,42,43)
InChIKeyNQONDQCNURMTNC-UHFFFAOYSA-N
MW623.63 g/mol
LogP4.84
Rot. Bonds8

About 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid

1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid (PubChem CID 151242282) has the molecular formula C32H32F3N5O5 and a molecular weight of 623.63 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
PubChem CID151242282
Molecular FormulaC32H32F3N5O5
Molecular Weight623.63 g/mol
Exact Mass623.24
IUPAC Name1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid
SMILESO=C(Nc1cccc(-c2ccc3c(C(=O)O)nn(CCN4CCOCC4)c3c2)c1)c1cc(N2CCOCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H32F3N5O5/c33-32(34,35)24-16-23(18-26(20-24)39-10-14-45-15-11-39)30(41)36-25-3-1-2-21(17-25)22-4-5-27-28(19-22)40(37-29(27)31(42)43)7-6-38-8-12-44-13-9-38/h1-5,16-20H,6-15H2,(H,36,41)(H,42,43)
InChIKeyNQONDQCNURMTNC-UHFFFAOYSA-N
XLogP4.84
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.63
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
US9951086, Example 309
CID 118172910
EP4 Antagonist 14
CID 171361355
3-[[2-[(4-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172438908
4-[1-[[2-[[4-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]cyclopropyl]benzoic acid
CID 172439206
3-[[2-[(3-Fluorophenyl)methyl]indazole-3-carbonyl]amino]benzoic acid
CID 172442059
4-[[[1-[[3-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172445147
4-[(1S)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172446661
4-[(1R)-1-[[2-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 172449151
4-[[[2-[[3-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172462045
4-[[[1-[[4-(Trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]methyl]benzoic acid
CID 172468746
2-(1-(4-(Trifluoromethyl)benzyl)-1h-indazole-3-carboxamido)benzoic acid
CID 166176815

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid (CID 151242282) is 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid is O=C(Nc1cccc(-c2ccc3c(C(=O)O)nn(CCN4CCOCC4)c3c2)c1)c1cc(N2CCOCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
The InChIKey is NQONDQCNURMTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O5/c33-32(34,35)24-16-23(18-26(20-24)39-10-14-45-15-11-39)30(41)36-25-3-1-2-21(17-25)22-4-5-27-28(19-22)40(37-29(27)31(42)43)7-6-38-8-12-44-13-9-38/h1-5,16-20H,6-15H2,(H,36,41)(H,42,43).
What are the key properties of 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid?
1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid has a molecular weight of 623.63 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-6-[3-[[3-morpholin-4-yl-5-(trifluoromethyl)benzoyl]amino]phenyl]indazole-3-carboxylic acid is sourced from PubChem (CID 151242282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).