4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

C22H18F3N7O2 — CID 44518362

IUPAC4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)14-4-6-15(7-5-14)31-21(34)27-11-13-2-1-3-16(10-13)30-20(33)17-8-9-32-18(17)19(26)28-12-29-32/h1-10,12H,11H2,(H,30,33)(H2,26,28,29)(H2,27,31,34)
InChIKeyFJGYGQJTRHDGSL-UHFFFAOYSA-N
MW469.43 g/mol
LogP3.90
Rot. Bonds5

About 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide

4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 44518362) has the molecular formula C22H18F3N7O2 and a molecular weight of 469.43 g/mol. Its IUPAC name is 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID44518362
Molecular FormulaC22H18F3N7O2
Molecular Weight469.43 g/mol
Exact Mass469.15
IUPAC Name4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12
InChIInChI=1S/C22H18F3N7O2/c23-22(24,25)14-4-6-15(7-5-14)31-21(34)27-11-13-2-1-3-16(10-13)30-20(33)17-8-9-32-18(17)19(26)28-12-29-32/h1-10,12H,11H2,(H,30,33)(H2,26,28,29)(H2,27,31,34)
InChIKeyFJGYGQJTRHDGSL-UHFFFAOYSA-N
XLogP3.90
TPSA126.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 44518362) is 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(C(F)(F)F)cc4)c3)c12.
What is the InChIKey of 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is FJGYGQJTRHDGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O2/c23-22(24,25)14-4-6-15(7-5-14)31-21(34)27-11-13-2-1-3-16(10-13)30-20(33)17-8-9-32-18(17)19(26)28-12-29-32/h1-10,12H,11H2,(H,30,33)(H2,26,28,29)(H2,27,31,34).
What are the key properties of 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 469.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 44518362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).