1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one

C23H24F4N8O2 — CID 170642223

IUPAC1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2nc(OC)c3c(-c4ccc5nnn(CC(F)F)c5c4)ccn3n2)C(F)(F)C1
InChIInChI=1S/C23H24F4N8O2/c1-3-19(36)33-8-7-17(23(26,27)12-33)28-22-29-21(37-2)20-14(6-9-34(20)31-22)13-4-5-15-16(10-13)35(32-30-15)11-18(24)25/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H,28,31)/t17-/m1/s1
InChIKeyWGENURCGGJMXCU-QGZVFWFLSA-N
MW520.49 g/mol
LogP3.47
Rot. Bonds7

About 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one

1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one (PubChem CID 170642223) has the molecular formula C23H24F4N8O2 and a molecular weight of 520.49 g/mol. Its IUPAC name is 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one
PubChem CID170642223
Molecular FormulaC23H24F4N8O2
Molecular Weight520.49 g/mol
Exact Mass520.20
IUPAC Name1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@@H](Nc2nc(OC)c3c(-c4ccc5nnn(CC(F)F)c5c4)ccn3n2)C(F)(F)C1
InChIInChI=1S/C23H24F4N8O2/c1-3-19(36)33-8-7-17(23(26,27)12-33)28-22-29-21(37-2)20-14(6-9-34(20)31-22)13-4-5-15-16(10-13)35(32-30-15)11-18(24)25/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H,28,31)/t17-/m1/s1
InChIKeyWGENURCGGJMXCU-QGZVFWFLSA-N
XLogP3.47
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one?
The IUPAC name of 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one (CID 170642223) is 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one is CCC(=O)N1CC[C@@H](Nc2nc(OC)c3c(-c4ccc5nnn(CC(F)F)c5c4)ccn3n2)C(F)(F)C1.
What is the InChIKey of 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one?
The InChIKey is WGENURCGGJMXCU-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24F4N8O2/c1-3-19(36)33-8-7-17(23(26,27)12-33)28-22-29-21(37-2)20-14(6-9-34(20)31-22)13-4-5-15-16(10-13)35(32-30-15)11-18(24)25/h4-6,9-10,17-18H,3,7-8,11-12H2,1-2H3,(H,28,31)/t17-/m1/s1.
What are the key properties of 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one?
1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one has a molecular weight of 520.49 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3,3-difluoropiperidin-1-yl]propan-1-one is sourced from PubChem (CID 170642223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).