5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H25F4N7O — CID 170643016

IUPAC5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@H]2CCN(C)C[C@@H]2F)nn2ccc(-c3cc(F)c4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C23H25F4N7O/c1-12-28-20-15(24)8-13(9-18(20)33(12)11-19(26)27)14-4-7-34-21(14)22(35-3)30-23(31-34)29-17-5-6-32(2)10-16(17)25/h4,7-9,16-17,19H,5-6,10-11H2,1-3H3,(H,29,31)/t16-,17-/m0/s1
InChIKeyIFKUGVKVYWHEGV-IRXDYDNUSA-N
MW491.49 g/mol
LogP3.92
Rot. Bonds6

About 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170643016) has the molecular formula C23H25F4N7O and a molecular weight of 491.49 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170643016
Molecular FormulaC23H25F4N7O
Molecular Weight491.49 g/mol
Exact Mass491.21
IUPAC Name5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@H]2CCN(C)C[C@@H]2F)nn2ccc(-c3cc(F)c4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C23H25F4N7O/c1-12-28-20-15(24)8-13(9-18(20)33(12)11-19(26)27)14-4-7-34-21(14)22(35-3)30-23(31-34)29-17-5-6-32(2)10-16(17)25/h4,7-9,16-17,19H,5-6,10-11H2,1-3H3,(H,29,31)/t16-,17-/m0/s1
InChIKeyIFKUGVKVYWHEGV-IRXDYDNUSA-N
XLogP3.92
TPSA72.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170643016) is 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@H]2CCN(C)C[C@@H]2F)nn2ccc(-c3cc(F)c4nc(C)n(CC(F)F)c4c3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is IFKUGVKVYWHEGV-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H25F4N7O/c1-12-28-20-15(24)8-13(9-18(20)33(12)11-19(26)27)14-4-7-34-21(14)22(35-3)30-23(31-34)29-17-5-6-32(2)10-16(17)25/h4,7-9,16-17,19H,5-6,10-11H2,1-3H3,(H,29,31)/t16-,17-/m0/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 491.49 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170643016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).