6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine

C19H20Cl2F3N5O — CID 178114621

IUPAC6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C[C@@H](N)CCOC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3ccccc3)c12
InChIInChI=1S/C19H20Cl2F3N5O/c1-11-14(9-13(25)7-8-30-19(22,23)24)16(20)29-15(11)17(27-18(21)28-29)26-10-12-5-3-2-4-6-12/h2-6,13H,7-10,25H2,1H3,(H,26,27,28)/t13-/m0/s1
InChIKeyQAXLKWJTFPYTOQ-ZDUSSCGKSA-N
MW462.30 g/mol
LogP4.75
Rot. Bonds8

About 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine

6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114621) has the molecular formula C19H20Cl2F3N5O and a molecular weight of 462.30 g/mol. Its IUPAC name is 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114621
Molecular FormulaC19H20Cl2F3N5O
Molecular Weight462.30 g/mol
Exact Mass461.10
IUPAC Name6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C[C@@H](N)CCOC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3ccccc3)c12
InChIInChI=1S/C19H20Cl2F3N5O/c1-11-14(9-13(25)7-8-30-19(22,23)24)16(20)29-15(11)17(27-18(21)28-29)26-10-12-5-3-2-4-6-12/h2-6,13H,7-10,25H2,1H3,(H,26,27,28)/t13-/m0/s1
InChIKeyQAXLKWJTFPYTOQ-ZDUSSCGKSA-N
XLogP4.75
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[(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
N-benzyl-2,7-dichloro-5-fluoro-6-[3-(1-fluorocyclopropyl)propyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114478
tert-butyl N-[(2R)-1-[2-chloro-5-methyl-7-prop-1-ynyl-4-(pyridin-4-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluoropropan-2-yl]carbamate
CID 178114629
N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine
CID 82460318
4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine
CID 99985850
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
N-benzyl-2-chloro-5-propan-2-ylpyrimidin-4-amine
CID 118141132
N-benzyl-7-methylpurin-6-amine
CID 12693530
1-benzyl-5-chloro-N-[(4-fluorophenyl)methyl]-2,3-dimethylpyrrolo[2,3-c]pyridin-7-amine;hydrochloride
CID 86615270
N-benzyl-6-chloro-4,5-dimethylpyridazin-3-amine
CID 63271969

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 178114621) is 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1c(C[C@@H](N)CCOC(F)(F)F)c(Cl)n2nc(Cl)nc(NCc3ccccc3)c12.
What is the InChIKey of 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QAXLKWJTFPYTOQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20Cl2F3N5O/c1-11-14(9-13(25)7-8-30-19(22,23)24)16(20)29-15(11)17(27-18(21)28-29)26-10-12-5-3-2-4-6-12/h2-6,13H,7-10,25H2,1H3,(H,26,27,28)/t13-/m0/s1.
What are the key properties of 6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-[(2R)-2-amino-4-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 462.30 g/mol, XLogP of 4.75, 8 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-(trifluoromethoxy)butyl]-N-benzyl-2,7-dichloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).