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

C21H17ClFN7O2 — CID 44518364

IUPAC4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4F)c3)c12
InChIInChI=1S/C21H17ClFN7O2/c22-13-4-5-17(16(23)9-13)29-21(32)25-10-12-2-1-3-14(8-12)28-20(31)15-6-7-30-18(15)19(24)26-11-27-30/h1-9,11H,10H2,(H,28,31)(H2,24,26,27)(H2,25,29,32)
InChIKeyYDHMYIDAASZOST-UHFFFAOYSA-N
MW453.87 g/mol
LogP3.68
Rot. Bonds5

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

4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (PubChem CID 44518364) has the molecular formula C21H17ClFN7O2 and a molecular weight of 453.87 g/mol. Its IUPAC name is 4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.

Molecular Properties

Compound Name4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
PubChem CID44518364
Molecular FormulaC21H17ClFN7O2
Molecular Weight453.87 g/mol
Exact Mass453.11
IUPAC Name4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide
SMILESNc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4F)c3)c12
InChIInChI=1S/C21H17ClFN7O2/c22-13-4-5-17(16(23)9-13)29-21(32)25-10-12-2-1-3-14(8-12)28-20(31)15-6-7-30-18(15)19(24)26-11-27-30/h1-9,11H,10H2,(H,28,31)(H2,24,26,27)(H2,25,29,32)
InChIKeyYDHMYIDAASZOST-UHFFFAOYSA-N
XLogP3.68
TPSA126.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.87
LogP ≤ 53.68
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-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The IUPAC name of 4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide (CID 44518364) is 4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide.
What is the SMILES notation for 4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The canonical SMILES for 4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is Nc1ncnn2ccc(C(=O)Nc3cccc(CNC(=O)Nc4ccc(Cl)cc4F)c3)c12.
What is the InChIKey of 4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
The InChIKey is YDHMYIDAASZOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN7O2/c22-13-4-5-17(16(23)9-13)29-21(32)25-10-12-2-1-3-14(8-12)28-20(31)15-6-7-30-18(15)19(24)26-11-27-30/h1-9,11H,10H2,(H,28,31)(H2,24,26,27)(H2,25,29,32).
What are the key properties of 4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide?
4-amino-N-[3-[[(4-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide has a molecular weight of 453.87 g/mol, XLogP of 3.68, 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-chloro-2-fluorophenyl)carbamoylamino]methyl]phenyl]pyrrolo[2,1-f][1,2,4]triazine-5-carboxamide is sourced from PubChem (CID 44518364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).