4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid

C19H15F3N4O4 — CID 151849875

IUPAC4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid
SMILESO=C(Nc1cccc2c1cnn2C(=O)O)NC1CCOc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)10-4-5-11-14(6-7-30-16(11)8-10)25-17(27)24-13-2-1-3-15-12(13)9-23-26(15)18(28)29/h1-5,8-9,14H,6-7H2,(H,28,29)(H2,24,25,27)
InChIKeySILBFFLWYYSZDI-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.23
Rot. Bonds2

About 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid

4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid (PubChem CID 151849875) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid.

Molecular Properties

Compound Name4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid
PubChem CID151849875
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid
SMILESO=C(Nc1cccc2c1cnn2C(=O)O)NC1CCOc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H15F3N4O4/c20-19(21,22)10-4-5-11-14(6-7-30-16(11)8-10)25-17(27)24-13-2-1-3-15-12(13)9-23-26(15)18(28)29/h1-5,8-9,14H,6-7H2,(H,28,29)(H2,24,25,27)
InChIKeySILBFFLWYYSZDI-UHFFFAOYSA-N
XLogP4.23
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid?
The IUPAC name of 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid (CID 151849875) is 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid.
What is the SMILES notation for 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid?
The canonical SMILES for 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid is O=C(Nc1cccc2c1cnn2C(=O)O)NC1CCOc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid?
The InChIKey is SILBFFLWYYSZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c20-19(21,22)10-4-5-11-14(6-7-30-16(11)8-10)25-17(27)24-13-2-1-3-15-12(13)9-23-26(15)18(28)29/h1-5,8-9,14H,6-7H2,(H,28,29)(H2,24,25,27).
What are the key properties of 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid?
4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid has a molecular weight of 420.35 g/mol, XLogP of 4.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]indazole-1-carboxylic acid is sourced from PubChem (CID 151849875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).