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

C19H21BrClF2N5O — CID 178114606

IUPAC6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C[C@@H](N)CCOC(F)F)c(Br)n2nc(Cl)nc(NCc3ccccc3)c12
InChIInChI=1S/C19H21BrClF2N5O/c1-11-14(9-13(24)7-8-29-19(22)23)16(20)28-15(11)17(26-18(21)27-28)25-10-12-5-3-2-4-6-12/h2-6,13,19H,7-10,24H2,1H3,(H,25,26,27)/t13-/m0/s1
InChIKeyQWFNMGRZWYBNIM-ZDUSSCGKSA-N
MW488.76 g/mol
LogP4.56
Rot. Bonds9

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

6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 178114606) has the molecular formula C19H21BrClF2N5O and a molecular weight of 488.76 g/mol. Its IUPAC name is 6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID178114606
Molecular FormulaC19H21BrClF2N5O
Molecular Weight488.76 g/mol
Exact Mass487.06
IUPAC Name6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCc1c(C[C@@H](N)CCOC(F)F)c(Br)n2nc(Cl)nc(NCc3ccccc3)c12
InChIInChI=1S/C19H21BrClF2N5O/c1-11-14(9-13(24)7-8-29-19(22)23)16(20)28-15(11)17(26-18(21)27-28)25-10-12-5-3-2-4-6-12/h2-6,13,19H,7-10,24H2,1H3,(H,25,26,27)/t13-/m0/s1
InChIKeyQWFNMGRZWYBNIM-ZDUSSCGKSA-N
XLogP4.56
TPSA77.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.76
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-4,4,4-trifluorobutyl]-2,7-dichloro-5-methyl-N-(thiophen-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114266
tert-butyl N-[(2R,3S)-1-[7-bromo-2-chloro-4-[(3-fluoro-4-pyridinyl)methylamino]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-fluorobutan-2-yl]carbamate
CID 178114678
4-N-benzyl-2-chloro-6-(difluoromethyl)pyrimidine-4,5-diamine
CID 99985850
N-benzyl-2-chloro-7-propan-2-ylpurin-6-amine
CID 82460318
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
6-bromo-2-chloro-N-[(2-fluorophenyl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 178114610
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
N-benzyl-2-chloro-5-ethylpyrimidin-4-amine
CID 122630775

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 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) is 6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is Cc1c(C[C@@H](N)CCOC(F)F)c(Br)n2nc(Cl)nc(NCc3ccccc3)c12.
What is the InChIKey of 6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is QWFNMGRZWYBNIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21BrClF2N5O/c1-11-14(9-13(24)7-8-29-19(22)23)16(20)28-15(11)17(26-18(21)27-28)25-10-12-5-3-2-4-6-12/h2-6,13,19H,7-10,24H2,1H3,(H,25,26,27)/t13-/m0/s1.
What are the key properties of 6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-[(2R)-2-amino-4-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 488.76 g/mol, XLogP of 4.56, 9 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-(difluoromethoxy)butyl]-N-benzyl-7-bromo-2-chloro-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 178114606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).