6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C16H16Cl2F3N5S — CID 178114266

IUPAC6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C[C@@H](N)CC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3cccs3)c12
InChIInChI=1S/C16H16Cl2F3N5S/c1-8-11(5-9(22)6-16(19,20)21)13(17)26-12(8)14(24-15(18)25-26)23-7-10-3-2-4-27-10/h2-4,9H,5-7,22H2,1H3,(H,23,24,25)/t9-/m1/s1
InChIKeyYJWGLGVBBHIGRN-SECBINFHSA-N
MW438.31 g/mol
LogP4.84
Rot. Bonds6

About 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114266) has the molecular formula C16H16Cl2F3N5S and a molecular weight of 438.31 g/mol. Its IUPAC name is 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114266
Molecular FormulaC16H16Cl2F3N5S
Molecular Weight438.31 g/mol
Exact Mass437.05
IUPAC Name6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C[C@@H](N)CC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3cccs3)c12
InChIInChI=1S/C16H16Cl2F3N5S/c1-8-11(5-9(22)6-16(19,20)21)13(17)26-12(8)14(24-15(18)25-26)23-7-10-3-2-4-27-10/h2-4,9H,5-7,22H2,1H3,(H,23,24,25)/t9-/m1/s1
InChIKeyYJWGLGVBBHIGRN-SECBINFHSA-N
XLogP4.84
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

2,7-dichloro-5-fluoro-N-(thiophen-2-ylmethyl)-6-(4,4,4-trifluorobutyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114135
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
2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114133
7-bromo-2-chloro-5-fluoro-6-(3-fluoropropyl)-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114155
tert-butyl N-[(2R,3S)-1-[7-bromo-2-chloro-5-fluoro-4-(thiophen-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 178114123
6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114606
6-[(2S)-2-aminopropyl]-2-chloro-N-(thiophen-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 164865848
6-chloro-5-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 63729925
3-methyl-N-(thiophen-2-ylmethyl)quinoxalin-2-amine
CID 36590033
2-chloro-4-(thiophen-2-ylmethylamino)quinazolin-8-ol
CID 171561925
2-(2-amino-4-fluorobutyl)-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)furo[3,2-b]pyridin-7-amine
CID 170335773
6-N,5-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80774342

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114266) is 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1c(C[C@@H](N)CC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3cccs3)c12.
What is the InChIKey of 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is YJWGLGVBBHIGRN-SECBINFHSA-N. The full InChI is InChI=1S/C16H16Cl2F3N5S/c1-8-11(5-9(22)6-16(19,20)21)13(17)26-12(8)14(24-15(18)25-26)23-7-10-3-2-4-27-10/h2-4,9H,5-7,22H2,1H3,(H,23,24,25)/t9-/m1/s1.
What are the key properties of 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 438.31 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-amino-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).