5-[[6-[5-(aminomethyl)-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

C22H22F2N8O2 — CID 11518397

IUPAC5-[[6-[5-(aminomethyl)-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(CN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIInChI=1S/C22H22F2N8O2/c1-10(2)18-13(22-31-30-17(7-25)34-22)8-32-19(18)20(26-9-27-32)29-16-5-12(14(23)6-15(16)24)21(33)28-11-3-4-11/h5-6,8-11H,3-4,7,25H2,1-2H3,(H,28,33)(H,26,27,29)
InChIKeyOEVUJPKCJVZWJK-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.28
Rot. Bonds7

About 5-[[6-[5-(aminomethyl)-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-(aminomethyl)-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 11518397) has the molecular formula C22H22F2N8O2 and a molecular weight of 468.47 g/mol. Its IUPAC name is 5-[[6-[5-(aminomethyl)-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-(aminomethyl)-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 CID11518397
Molecular FormulaC22H22F2N8O2
Molecular Weight468.47 g/mol
Exact Mass468.18
IUPAC Name5-[[6-[5-(aminomethyl)-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(CN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIInChI=1S/C22H22F2N8O2/c1-10(2)18-13(22-31-30-17(7-25)34-22)8-32-19(18)20(26-9-27-32)29-16-5-12(14(23)6-15(16)24)21(33)28-11-3-4-11/h5-6,8-11H,3-4,7,25H2,1-2H3,(H,28,33)(H,26,27,29)
InChIKeyOEVUJPKCJVZWJK-UHFFFAOYSA-N
XLogP3.28
TPSA136.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[[6-[5-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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 11518397) is 5-[[6-[5-(aminomethyl)-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-(aminomethyl)-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-(aminomethyl)-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(CN)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12.
What is the InChIKey of 5-[[6-[5-(aminomethyl)-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 OEVUJPKCJVZWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O2/c1-10(2)18-13(22-31-30-17(7-25)34-22)8-32-19(18)20(26-9-27-32)29-16-5-12(14(23)6-15(16)24)21(33)28-11-3-4-11/h5-6,8-11H,3-4,7,25H2,1-2H3,(H,28,33)(H,26,27,29).
What are the key properties of 5-[[6-[5-(aminomethyl)-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-(aminomethyl)-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 468.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[5-(aminomethyl)-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 11518397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).