6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C16H17Cl2F3N6OS — CID 178114653

IUPAC6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C[C@@H](N)CCOC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3ccsn3)c12
InChIInChI=1S/C16H17Cl2F3N6OS/c1-8-11(6-9(22)2-4-28-16(19,20)21)13(17)27-12(8)14(24-15(18)25-27)23-7-10-3-5-29-26-10/h3,5,9H,2,4,6-7,22H2,1H3,(H,23,24,25)/t9-/m0/s1
InChIKeyJDBFQBGURBMBJH-VIFPVBQESA-N
MW469.32 g/mol
LogP4.21
Rot. Bonds8

About 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114653) has the molecular formula C16H17Cl2F3N6OS and a molecular weight of 469.32 g/mol. Its IUPAC name is 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114653
Molecular FormulaC16H17Cl2F3N6OS
Molecular Weight469.32 g/mol
Exact Mass468.05
IUPAC Name6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C[C@@H](N)CCOC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3ccsn3)c12
InChIInChI=1S/C16H17Cl2F3N6OS/c1-8-11(6-9(22)2-4-28-16(19,20)21)13(17)27-12(8)14(24-15(18)25-27)23-7-10-3-5-29-26-10/h3,5,9H,2,4,6-7,22H2,1H3,(H,23,24,25)/t9-/m0/s1
InChIKeyJDBFQBGURBMBJH-VIFPVBQESA-N
XLogP4.21
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114653) is 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1c(C[C@@H](N)CCOC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3ccsn3)c12.
What is the InChIKey of 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is JDBFQBGURBMBJH-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17Cl2F3N6OS/c1-8-11(6-9(22)2-4-28-16(19,20)21)13(17)27-12(8)14(24-15(18)25-27)23-7-10-3-5-29-26-10/h3,5,9H,2,4,6-7,22H2,1H3,(H,23,24,25)/t9-/m0/s1.
What are the key properties of 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 469.32 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-2,7-dichloro-5-methyl-N-(1,2-thiazol-3-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).