6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid

C27H21F3N6O3 — CID 68623645

IUPAC6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid
SMILESCc1cn(-c2cc(NC(=O)Nc3ccc(C)c(-c4ccc5c(C(=O)O)n[nH]c5c4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N6O3/c1-14-3-5-18(11-22(14)16-4-6-21-23(7-16)34-35-24(21)25(37)38)32-26(39)33-19-8-17(27(28,29)30)9-20(10-19)36-12-15(2)31-13-36/h3-13H,1-2H3,(H,34,35)(H,37,38)(H2,32,33,39)
InChIKeyKDYWSDDKSJWNLK-UHFFFAOYSA-N
MW534.50 g/mol
LogP6.39
Rot. Bonds5

About 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid

6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid (PubChem CID 68623645) has the molecular formula C27H21F3N6O3 and a molecular weight of 534.50 g/mol. Its IUPAC name is 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid
PubChem CID68623645
Molecular FormulaC27H21F3N6O3
Molecular Weight534.50 g/mol
Exact Mass534.16
IUPAC Name6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid
SMILESCc1cn(-c2cc(NC(=O)Nc3ccc(C)c(-c4ccc5c(C(=O)O)n[nH]c5c4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H21F3N6O3/c1-14-3-5-18(11-22(14)16-4-6-21-23(7-16)34-35-24(21)25(37)38)32-26(39)33-19-8-17(27(28,29)30)9-20(10-19)36-12-15(2)31-13-36/h3-13H,1-2H3,(H,34,35)(H,37,38)(H2,32,33,39)
InChIKeyKDYWSDDKSJWNLK-UHFFFAOYSA-N
XLogP6.39
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid?
The IUPAC name of 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid (CID 68623645) is 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid.
What is the SMILES notation for 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid?
The canonical SMILES for 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid is Cc1cn(-c2cc(NC(=O)Nc3ccc(C)c(-c4ccc5c(C(=O)O)n[nH]c5c4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid?
The InChIKey is KDYWSDDKSJWNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N6O3/c1-14-3-5-18(11-22(14)16-4-6-21-23(7-16)34-35-24(21)25(37)38)32-26(39)33-19-8-17(27(28,29)30)9-20(10-19)36-12-15(2)31-13-36/h3-13H,1-2H3,(H,34,35)(H,37,38)(H2,32,33,39).
What are the key properties of 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid?
6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid has a molecular weight of 534.50 g/mol, XLogP of 6.39, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-indazole-3-carboxylic acid is sourced from PubChem (CID 68623645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).