5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide

C23H23F2N7O3 — CID 11155938

IUPAC5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC5CC5)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C23H23F2N7O3/c1-11(2)19-14(23-30-29-18(35-23)6-12-4-5-12)9-32-20(19)21(26-10-27-32)28-17-7-13(22(33)31-34-3)15(24)8-16(17)25/h7-12H,4-6H2,1-3H3,(H,31,33)(H,26,27,28)
InChIKeyBRKGRQVBHFZISR-UHFFFAOYSA-N
MW483.48 g/mol
LogP4.17
Rot. Bonds8

About 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide

5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide (PubChem CID 11155938) has the molecular formula C23H23F2N7O3 and a molecular weight of 483.48 g/mol. Its IUPAC name is 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide.

Molecular Properties

Compound Name5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide
PubChem CID11155938
Molecular FormulaC23H23F2N7O3
Molecular Weight483.48 g/mol
Exact Mass483.18
IUPAC Name5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide
SMILESCONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC5CC5)o4)c(C(C)C)c23)c(F)cc1F
InChIInChI=1S/C23H23F2N7O3/c1-11(2)19-14(23-30-29-18(35-23)6-12-4-5-12)9-32-20(19)21(26-10-27-32)28-17-7-13(22(33)31-34-3)15(24)8-16(17)25/h7-12H,4-6H2,1-3H3,(H,31,33)(H,26,27,28)
InChIKeyBRKGRQVBHFZISR-UHFFFAOYSA-N
XLogP4.17
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide?
The IUPAC name of 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide (CID 11155938) is 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide.
What is the SMILES notation for 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide?
The canonical SMILES for 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide is CONC(=O)c1cc(Nc2ncnn3cc(-c4nnc(CC5CC5)o4)c(C(C)C)c23)c(F)cc1F.
What is the InChIKey of 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide?
The InChIKey is BRKGRQVBHFZISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O3/c1-11(2)19-14(23-30-29-18(35-23)6-12-4-5-12)9-32-20(19)21(26-10-27-32)28-17-7-13(22(33)31-34-3)15(24)8-16(17)25/h7-12H,4-6H2,1-3H3,(H,31,33)(H,26,27,28).
What are the key properties of 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide?
5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide has a molecular weight of 483.48 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[5-(cyclopropylmethyl)-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2,4-difluoro-N-methoxybenzamide is sourced from PubChem (CID 11155938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).