5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H23F5N8O2 — CID 170643292

IUPAC5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H23F5N8O2/c1-37-21-20-19(12-2-3-15-16(6-12)35(33-31-15)8-18(25)26)14(24)7-36(20)32-22(30-21)29-17-4-5-34(11-23(17,27)28)13-9-38-10-13/h2-3,6-7,13,17-18H,4-5,8-11H2,1H3,(H,29,32)/t17-/m1/s1
InChIKeyQRXMUFRATCKCGD-QGZVFWFLSA-N
MW538.48 g/mol
LogP3.07
Rot. Bonds7

About 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170643292) has the molecular formula C23H23F5N8O2 and a molecular weight of 538.48 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170643292
Molecular FormulaC23H23F5N8O2
Molecular Weight538.48 g/mol
Exact Mass538.19
IUPAC Name5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C23H23F5N8O2/c1-37-21-20-19(12-2-3-15-16(6-12)35(33-31-15)8-18(25)26)14(24)7-36(20)32-22(30-21)29-17-4-5-34(11-23(17,27)28)13-9-38-10-13/h2-3,6-7,13,17-18H,4-5,8-11H2,1H3,(H,29,32)/t17-/m1/s1
InChIKeyQRXMUFRATCKCGD-QGZVFWFLSA-N
XLogP3.07
TPSA94.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170643292) is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CCN(C3COC3)CC2(F)F)nn2cc(F)c(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is QRXMUFRATCKCGD-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23F5N8O2/c1-37-21-20-19(12-2-3-15-16(6-12)35(33-31-15)8-18(25)26)14(24)7-36(20)32-22(30-21)29-17-4-5-34(11-23(17,27)28)13-9-38-10-13/h2-3,6-7,13,17-18H,4-5,8-11H2,1H3,(H,29,32)/t17-/m1/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 538.48 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(oxetan-3-yl)piperidin-4-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170643292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).