1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol

C19H21F2N7O2 — CID 170642913

IUPAC1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol
SMILESCOc1nc(NCC(C)(C)O)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C19H21F2N7O2/c1-19(2,29)10-22-18-23-17(30-3)16-12(6-7-27(16)25-18)11-4-5-13-14(8-11)28(26-24-13)9-15(20)21/h4-8,15,29H,9-10H2,1-3H3,(H,22,25)
InChIKeyKDPOKECIVXVLIV-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.60
Rot. Bonds7

About 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol

1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol (PubChem CID 170642913) has the molecular formula C19H21F2N7O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol
PubChem CID170642913
Molecular FormulaC19H21F2N7O2
Molecular Weight417.42 g/mol
Exact Mass417.17
IUPAC Name1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol
SMILESCOc1nc(NCC(C)(C)O)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C19H21F2N7O2/c1-19(2,29)10-22-18-23-17(30-3)16-12(6-7-27(16)25-18)11-4-5-13-14(8-11)28(26-24-13)9-15(20)21/h4-8,15,29H,9-10H2,1-3H3,(H,22,25)
InChIKeyKDPOKECIVXVLIV-UHFFFAOYSA-N
XLogP2.60
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol (CID 170642913) is 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol is COc1nc(NCC(C)(C)O)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol?
The InChIKey is KDPOKECIVXVLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2/c1-19(2,29)10-22-18-23-17(30-3)16-12(6-7-27(16)25-18)11-4-5-13-14(8-11)28(26-24-13)9-15(20)21/h4-8,15,29H,9-10H2,1-3H3,(H,22,25).
What are the key properties of 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol?
1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol has a molecular weight of 417.42 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-methylpropan-2-ol is sourced from PubChem (CID 170642913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).