6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C21H23F3N8O — CID 177156422

IUPAC6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@@H](F)Cn1nnc2ccc(-c3c(F)cn4nc(N[C@@H]5CCN(C)C[C@@H]5F)[nH]c(=O)c34)cc21
InChIInChI=1S/C21H23F3N8O/c1-11(22)8-31-17-7-12(3-4-16(17)27-29-31)18-14(24)10-32-19(18)20(33)26-21(28-32)25-15-5-6-30(2)9-13(15)23/h3-4,7,10-11,13,15H,5-6,8-9H2,1-2H3,(H2,25,26,28,33)/t11-,13+,15-/m1/s1
InChIKeyOLWOLWQAYYPMIT-OSAQELSMSA-N
MW460.46 g/mol
LogP2.39
Rot. Bonds5

About 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 177156422) has the molecular formula C21H23F3N8O and a molecular weight of 460.46 g/mol. Its IUPAC name is 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID177156422
Molecular FormulaC21H23F3N8O
Molecular Weight460.46 g/mol
Exact Mass460.19
IUPAC Name6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESC[C@@H](F)Cn1nnc2ccc(-c3c(F)cn4nc(N[C@@H]5CCN(C)C[C@@H]5F)[nH]c(=O)c34)cc21
InChIInChI=1S/C21H23F3N8O/c1-11(22)8-31-17-7-12(3-4-16(17)27-29-31)18-14(24)10-32-19(18)20(33)26-21(28-32)25-15-5-6-30(2)9-13(15)23/h3-4,7,10-11,13,15H,5-6,8-9H2,1-2H3,(H2,25,26,28,33)/t11-,13+,15-/m1/s1
InChIKeyOLWOLWQAYYPMIT-OSAQELSMSA-N
XLogP2.39
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 177156422) is 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is C[C@@H](F)Cn1nnc2ccc(-c3c(F)cn4nc(N[C@@H]5CCN(C)C[C@@H]5F)[nH]c(=O)c34)cc21.
What is the InChIKey of 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is OLWOLWQAYYPMIT-OSAQELSMSA-N. The full InChI is InChI=1S/C21H23F3N8O/c1-11(22)8-31-17-7-12(3-4-16(17)27-29-31)18-14(24)10-32-19(18)20(33)26-21(28-32)25-15-5-6-30(2)9-13(15)23/h3-4,7,10-11,13,15H,5-6,8-9H2,1-2H3,(H2,25,26,28,33)/t11-,13+,15-/m1/s1.
What are the key properties of 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 460.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-[3-[(2R)-2-fluoropropyl]benzotriazol-5-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 177156422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).