1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane

C29H29ClF3N5O4 — CID 178148859

IUPAC1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane
SMILESCC.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCc1nn(Cc2ccccc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C27H23ClF3N5O4.C2H6/c28-21-4-2-1-3-18(21)15-36-23-13-17(25(38)39)7-10-20(23)22(34-36)14-33-26(40)35(12-11-27(29,30)31)24(32)16-5-8-19(37)9-6-16;1-2/h1-10,13,32,37H,11-12,14-15H2,(H,33,40)(H,38,39);1-2H3/b32-24+;
InChIKeyOHFZAEYCQXVCQL-TWJGMXQDSA-N
MW604.03 g/mol
LogP6.66
Rot. Bonds8

About 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane

1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane (PubChem CID 178148859) has the molecular formula C29H29ClF3N5O4 and a molecular weight of 604.03 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane
PubChem CID178148859
Molecular FormulaC29H29ClF3N5O4
Molecular Weight604.03 g/mol
Exact Mass603.19
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane
SMILESCC.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCc1nn(Cc2ccccc2Cl)c2cc(C(=O)O)ccc12
InChIInChI=1S/C27H23ClF3N5O4.C2H6/c28-21-4-2-1-3-18(21)15-36-23-13-17(25(38)39)7-10-20(23)22(34-36)14-33-26(40)35(12-11-27(29,30)31)24(32)16-5-8-19(37)9-6-16;1-2/h1-10,13,32,37H,11-12,14-15H2,(H,33,40)(H,38,39);1-2H3/b32-24+;
InChIKeyOHFZAEYCQXVCQL-TWJGMXQDSA-N
XLogP6.66
TPSA131.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.03
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane (CID 178148859) is 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane is CC.[H]/N=C(\c1ccc(O)cc1)N(CCC(F)(F)F)C(=O)NCc1nn(Cc2ccccc2Cl)c2cc(C(=O)O)ccc12.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane?
The InChIKey is OHFZAEYCQXVCQL-TWJGMXQDSA-N. The full InChI is InChI=1S/C27H23ClF3N5O4.C2H6/c28-21-4-2-1-3-18(21)15-36-23-13-17(25(38)39)7-10-20(23)22(34-36)14-33-26(40)35(12-11-27(29,30)31)24(32)16-5-8-19(37)9-6-16;1-2/h1-10,13,32,37H,11-12,14-15H2,(H,33,40)(H,38,39);1-2H3/b32-24+;.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane?
1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane has a molecular weight of 604.03 g/mol, XLogP of 6.66, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[[[(4-hydroxybenzenecarboximidoyl)-(3,3,3-trifluoropropyl)carbamoyl]amino]methyl]indazole-6-carboxylic acid;ethane is sourced from PubChem (CID 178148859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).