6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C25H27F4N7O2 — CID 177156310

IUPAC6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC[C@H]2CCN(C3COC3)C[C@@H]2F)nn2cc(F)c(-c3cc(F)c4ncn(CCF)c4c3)c12
InChIInChI=1S/C25H27F4N7O2/c1-37-24-23-21(15-6-17(27)22-20(7-15)35(5-3-26)13-31-22)19(29)10-36(23)33-25(32-24)30-8-14-2-4-34(9-18(14)28)16-11-38-12-16/h6-7,10,13-14,16,18H,2-5,8-9,11-12H2,1H3,(H,30,33)/t14-,18+/m1/s1
InChIKeyYMBNXPLZQYLLNH-KDOFPFPSSA-N
MW533.53 g/mol
LogP3.47
Rot. Bonds8

About 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 177156310) has the molecular formula C25H27F4N7O2 and a molecular weight of 533.53 g/mol. Its IUPAC name is 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID177156310
Molecular FormulaC25H27F4N7O2
Molecular Weight533.53 g/mol
Exact Mass533.22
IUPAC Name6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC[C@H]2CCN(C3COC3)C[C@@H]2F)nn2cc(F)c(-c3cc(F)c4ncn(CCF)c4c3)c12
InChIInChI=1S/C25H27F4N7O2/c1-37-24-23-21(15-6-17(27)22-20(7-15)35(5-3-26)13-31-22)19(29)10-36(23)33-25(32-24)30-8-14-2-4-34(9-18(14)28)16-11-38-12-16/h6-7,10,13-14,16,18H,2-5,8-9,11-12H2,1H3,(H,30,33)/t14-,18+/m1/s1
InChIKeyYMBNXPLZQYLLNH-KDOFPFPSSA-N
XLogP3.47
TPSA81.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 177156310) is 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(NC[C@H]2CCN(C3COC3)C[C@@H]2F)nn2cc(F)c(-c3cc(F)c4ncn(CCF)c4c3)c12.
What is the InChIKey of 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is YMBNXPLZQYLLNH-KDOFPFPSSA-N. The full InChI is InChI=1S/C25H27F4N7O2/c1-37-24-23-21(15-6-17(27)22-20(7-15)35(5-3-26)13-31-22)19(29)10-36(23)33-25(32-24)30-8-14-2-4-34(9-18(14)28)16-11-38-12-16/h6-7,10,13-14,16,18H,2-5,8-9,11-12H2,1H3,(H,30,33)/t14-,18+/m1/s1.
What are the key properties of 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 533.53 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[7-fluoro-3-(2-fluoroethyl)benzimidazol-5-yl]-N-[[(3R,4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]methyl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 177156310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).