6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C19H17F2N5O — CID 58494445

IUPAC6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOC(c1ccc(F)cc1)c1nc(NC2=NCC(C)=C2)c2cc(F)cn2n1
InChIInChI=1S/C19H17F2N5O/c1-11-7-16(22-9-11)23-18-15-8-14(21)10-26(15)25-19(24-18)17(27-2)12-3-5-13(20)6-4-12/h3-8,10,17H,9H2,1-2H3,(H,22,23,24,25)
InChIKeyCYEKFBJDQCXNPF-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.51
Rot. Bonds4

About 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58494445) has the molecular formula C19H17F2N5O and a molecular weight of 369.38 g/mol. Its IUPAC name is 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58494445
Molecular FormulaC19H17F2N5O
Molecular Weight369.38 g/mol
Exact Mass369.14
IUPAC Name6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCOC(c1ccc(F)cc1)c1nc(NC2=NCC(C)=C2)c2cc(F)cn2n1
InChIInChI=1S/C19H17F2N5O/c1-11-7-16(22-9-11)23-18-15-8-14(21)10-26(15)25-19(24-18)17(27-2)12-3-5-13(20)6-4-12/h3-8,10,17H,9H2,1-2H3,(H,22,23,24,25)
InChIKeyCYEKFBJDQCXNPF-UHFFFAOYSA-N
XLogP3.51
TPSA63.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2r,3s,5r)-2-(2,5-Difluorophenyl)-5-(7h-Pyrrolo[3',4':3,4]pyrazolo[1,5-A]pyrimidin-8(9h)-Yl)oxan-3-Amine
CID 24951732
7-[2-(1-Imidazolyl)-5-methylimidazo[1,5-b]pyridazin-7-yl]-1-phenyl-1-heptanone
CID 455594
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(4,7,8,9,12-pentazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)oxan-3-amine
CID 24798754
(2R,3S,5R)-5-(11-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050132
1-[7-[(1S)-1-methoxyethyl]-2-methylpyrazolo[1,5-a]pyrimidin-6-yl]-3-[5-(trifluoromethyl)-3-pyridinyl]urea
CID 127050189
(2R,3S,5R)-5-(9-methyl-4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127050761
(2R,3S,5R)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)-2-(2,4,5-trifluorophenyl)oxan-3-amine
CID 127051045
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(11-methyl-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-4-yl)oxan-3-amine
CID 127052289
5-(2-aminoethoxymethyl)-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 10194801
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-5-(methoxymethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 44440820
US9815842, Example 65
CID 118540077
US9815842, Example 94
CID 118540166

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58494445) is 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is COC(c1ccc(F)cc1)c1nc(NC2=NCC(C)=C2)c2cc(F)cn2n1.
What is the InChIKey of 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CYEKFBJDQCXNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O/c1-11-7-16(22-9-11)23-18-15-8-14(21)10-26(15)25-19(24-18)17(27-2)12-3-5-13(20)6-4-12/h3-8,10,17H,9H2,1-2H3,(H,22,23,24,25).
What are the key properties of 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 369.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(4-fluorophenyl)-methoxymethyl]-N-(3-methyl-2H-pyrrol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58494445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).