4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

C20H16F3N7O3S — CID 87545342

IUPAC4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCCc1nc(N)c2c(-c3ccc(NC(=O)Nc4nc(C(F)(F)F)cs4)cc3)c(C(=O)O)cn2n1
InChIInChI=1S/C20H16F3N7O3S/c1-2-13-27-16(24)15-14(11(17(31)32)7-30(15)29-13)9-3-5-10(6-4-9)25-18(33)28-19-26-12(8-34-19)20(21,22)23/h3-8H,2H2,1H3,(H,31,32)(H2,24,27,29)(H2,25,26,28,33)
InChIKeyKLPPNSVBGONAJI-UHFFFAOYSA-N
MW491.46 g/mol
LogP4.36
Rot. Bonds5

About 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid

4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (PubChem CID 87545342) has the molecular formula C20H16F3N7O3S and a molecular weight of 491.46 g/mol. Its IUPAC name is 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
PubChem CID87545342
Molecular FormulaC20H16F3N7O3S
Molecular Weight491.46 g/mol
Exact Mass491.10
IUPAC Name4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid
SMILESCCc1nc(N)c2c(-c3ccc(NC(=O)Nc4nc(C(F)(F)F)cs4)cc3)c(C(=O)O)cn2n1
InChIInChI=1S/C20H16F3N7O3S/c1-2-13-27-16(24)15-14(11(17(31)32)7-30(15)29-13)9-3-5-10(6-4-9)25-18(33)28-19-26-12(8-34-19)20(21,22)23/h3-8H,2H2,1H3,(H,31,32)(H2,24,27,29)(H2,25,26,28,33)
InChIKeyKLPPNSVBGONAJI-UHFFFAOYSA-N
XLogP4.36
TPSA147.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid 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 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The IUPAC name of 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid (CID 87545342) is 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid.
What is the SMILES notation for 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The canonical SMILES for 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is CCc1nc(N)c2c(-c3ccc(NC(=O)Nc4nc(C(F)(F)F)cs4)cc3)c(C(=O)O)cn2n1.
What is the InChIKey of 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
The InChIKey is KLPPNSVBGONAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O3S/c1-2-13-27-16(24)15-14(11(17(31)32)7-30(15)29-13)9-3-5-10(6-4-9)25-18(33)28-19-26-12(8-34-19)20(21,22)23/h3-8H,2H2,1H3,(H,31,32)(H2,24,27,29)(H2,25,26,28,33).
What are the key properties of 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid?
4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid has a molecular weight of 491.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethyl-5-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]phenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylic acid is sourced from PubChem (CID 87545342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).