3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H26FN9O — CID 126484316

IUPAC3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C29H26FN9O/c30-21-17-31-13-8-22(21)33-28-26-19(9-16-38(26)36-27(35-28)24-6-3-4-12-32-24)18-37-14-10-20(11-15-37)39-25-7-2-1-5-23(25)34-29(39)40/h1-9,12-13,16-17,20H,10-11,14-15,18H2,(H,34,40)(H,31,33,35,36)
InChIKeyLLYZGAXEJLEFJP-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.55
Rot. Bonds6

About 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 126484316) has the molecular formula C29H26FN9O and a molecular weight of 535.59 g/mol. Its IUPAC name is 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID126484316
Molecular FormulaC29H26FN9O
Molecular Weight535.59 g/mol
Exact Mass535.22
IUPAC Name3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1
InChIInChI=1S/C29H26FN9O/c30-21-17-31-13-8-22(21)33-28-26-19(9-16-38(26)36-27(35-28)24-6-3-4-12-32-24)18-37-14-10-20(11-15-37)39-25-7-2-1-5-23(25)34-29(39)40/h1-9,12-13,16-17,20H,10-11,14-15,18H2,(H,34,40)(H,31,33,35,36)
InChIKeyLLYZGAXEJLEFJP-UHFFFAOYSA-N
XLogP4.55
TPSA109.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 126484316) is 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccn3nc(-c4ccccn4)nc(Nc4ccncc4F)c23)CC1.
What is the InChIKey of 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is LLYZGAXEJLEFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN9O/c30-21-17-31-13-8-22(21)33-28-26-19(9-16-38(26)36-27(35-28)24-6-3-4-12-32-24)18-37-14-10-20(11-15-37)39-25-7-2-1-5-23(25)34-29(39)40/h1-9,12-13,16-17,20H,10-11,14-15,18H2,(H,34,40)(H,31,33,35,36).
What are the key properties of 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 535.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 126484316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).