5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide

C26H29F2N9O2 — CID 11613524

IUPAC5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide
SMILESCC(C)c1c(-c2nnc(N3CCC(N)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIInChI=1S/C26H29F2N9O2/c1-13(2)21-17(25-34-35-26(39-25)36-7-5-14(29)6-8-36)11-37-22(21)23(30-12-31-37)33-20-9-16(18(27)10-19(20)28)24(38)32-15-3-4-15/h9-15H,3-8,29H2,1-2H3,(H,32,38)(H,30,31,33)
InChIKeyNLNSEABQNGLUMD-UHFFFAOYSA-N
MW537.58 g/mol
LogP3.74
Rot. Bonds7

About 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide

5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide (PubChem CID 11613524) has the molecular formula C26H29F2N9O2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide.

Molecular Properties

Compound Name5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide
PubChem CID11613524
Molecular FormulaC26H29F2N9O2
Molecular Weight537.58 g/mol
Exact Mass537.24
IUPAC Name5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide
SMILESCC(C)c1c(-c2nnc(N3CCC(N)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIInChI=1S/C26H29F2N9O2/c1-13(2)21-17(25-34-35-26(39-25)36-7-5-14(29)6-8-36)11-37-22(21)23(30-12-31-37)33-20-9-16(18(27)10-19(20)28)24(38)32-15-3-4-15/h9-15H,3-8,29H2,1-2H3,(H,32,38)(H,30,31,33)
InChIKeyNLNSEABQNGLUMD-UHFFFAOYSA-N
XLogP3.74
TPSA139.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide?
The IUPAC name of 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide (CID 11613524) is 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide.
What is the SMILES notation for 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide?
The canonical SMILES for 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide is CC(C)c1c(-c2nnc(N3CCC(N)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12.
What is the InChIKey of 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide?
The InChIKey is NLNSEABQNGLUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N9O2/c1-13(2)21-17(25-34-35-26(39-25)36-7-5-14(29)6-8-36)11-37-22(21)23(30-12-31-37)33-20-9-16(18(27)10-19(20)28)24(38)32-15-3-4-15/h9-15H,3-8,29H2,1-2H3,(H,32,38)(H,30,31,33).
What are the key properties of 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide?
5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide has a molecular weight of 537.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N-cyclopropyl-2,4-difluorobenzamide is sourced from PubChem (CID 11613524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).