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

C21H18ClN7O2 — CID 44518365

IUPAC4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(Cl)c4)c3)c12
InChIInChI=1S/C21H18ClN7O2/c22-14-4-2-6-16(10-14)28-21(31)24-11-13-3-1-5-15(9-13)27-20(30)17-7-8-29-18(17)19(23)25-12-26-29/h1-10,12H,11H2,(H,27,30)(H2,23,25,26)(H2,24,28,31)
InChIKeyZRTDVTOMXDEXHC-UHFFFAOYSA-N
MW435.88 g/mol
LogP3.54
Rot. Bonds5

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

4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 44518365) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID44518365
Molecular FormulaC21H18ClN7O2
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(Cl)c4)c3)c12
InChIInChI=1S/C21H18ClN7O2/c22-14-4-2-6-16(10-14)28-21(31)24-11-13-3-1-5-15(9-13)27-20(30)17-7-8-29-18(17)19(23)25-12-26-29/h1-10,12H,11H2,(H,27,30)(H2,23,25,26)(H2,24,28,31)
InChIKeyZRTDVTOMXDEXHC-UHFFFAOYSA-N
XLogP3.54
TPSA126.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 53.54
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-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 44518365) is 4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4cccc(Cl)c4)c3)c12.
What is the InChIKey of 4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is ZRTDVTOMXDEXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c22-14-4-2-6-16(10-14)28-21(31)24-11-13-3-1-5-15(9-13)27-20(30)17-7-8-29-18(17)19(23)25-12-26-29/h1-10,12H,11H2,(H,27,30)(H2,23,25,26)(H2,24,28,31).
What are the key properties of 4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[3-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 435.88 g/mol, XLogP of 3.54, 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-[[(3-chlorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 44518365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).