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

C23H25F4N7O — CID 176803662

IUPACN-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC2CCN(C)CC2(F)F)nn2ccc(-c3cc(F)c4nc(C)n(CCF)c4c3)c12
InChIInChI=1S/C23H25F4N7O/c1-13-28-19-16(25)10-14(11-17(19)33(13)9-6-24)15-4-8-34-20(15)21(35-3)30-22(31-34)29-18-5-7-32(2)12-23(18,26)27/h4,8,10-11,18H,5-7,9,12H2,1-3H3,(H,29,31)
InChIKeyNRBZWSHPMSMWQO-UHFFFAOYSA-N
MW491.49 g/mol
LogP3.92
Rot. Bonds6

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

N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 176803662) has the molecular formula C23H25F4N7O and a molecular weight of 491.49 g/mol. Its IUPAC name is N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID176803662
Molecular FormulaC23H25F4N7O
Molecular Weight491.49 g/mol
Exact Mass491.21
IUPAC NameN-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC2CCN(C)CC2(F)F)nn2ccc(-c3cc(F)c4nc(C)n(CCF)c4c3)c12
InChIInChI=1S/C23H25F4N7O/c1-13-28-19-16(25)10-14(11-17(19)33(13)9-6-24)15-4-8-34-20(15)21(35-3)30-22(31-34)29-18-5-7-32(2)12-23(18,26)27/h4,8,10-11,18H,5-7,9,12H2,1-3H3,(H,29,31)
InChIKeyNRBZWSHPMSMWQO-UHFFFAOYSA-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

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Related Compounds

N-(3,3-difluoro-1-methylpiperidin-4-yl)-6-fluoro-5-[3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803893
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
5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803556
5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-ethyl-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642233
5-[3-(2,2-difluoroethyl)-7-fluorobenzimidazol-5-yl]-N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803461
4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 170657301
5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[(3R)-4-fluoro-4-methyl-1-(oxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 177156164
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803499
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641945
1-[(3S,4R)-4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-prop-1-en-2-ylpiperidin-1-yl]ethanone
CID 170642439
5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642696
5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641918

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 176803662) is N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(NC2CCN(C)CC2(F)F)nn2ccc(-c3cc(F)c4nc(C)n(CCF)c4c3)c12.
What is the InChIKey of N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is NRBZWSHPMSMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N7O/c1-13-28-19-16(25)10-14(11-17(19)33(13)9-6-24)15-4-8-34-20(15)21(35-3)30-22(31-34)29-18-5-7-32(2)12-23(18,26)27/h4,8,10-11,18H,5-7,9,12H2,1-3H3,(H,29,31).
What are the key properties of N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-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 N-(3,3-difluoro-1-methylpiperidin-4-yl)-5-[7-fluoro-3-(2-fluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 176803662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).