N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

C25H29F2N9O2 — CID 11533783

IUPACN-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCNCCCNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIInChI=1S/C25H29F2N9O2/c1-13(2)20-16(24-34-35-25(38-24)29-8-4-7-28-3)11-36-21(20)22(30-12-31-36)33-19-9-15(17(26)10-18(19)27)23(37)32-14-5-6-14/h9-14,28H,4-8H2,1-3H3,(H,29,35)(H,32,37)(H,30,31,33)
InChIKeyYXVBGKJDCKGSED-UHFFFAOYSA-N
MW525.56 g/mol
LogP3.84
Rot. Bonds11

About N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide

N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (PubChem CID 11533783) has the molecular formula C25H29F2N9O2 and a molecular weight of 525.56 g/mol. Its IUPAC name is N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
PubChem CID11533783
Molecular FormulaC25H29F2N9O2
Molecular Weight525.56 g/mol
Exact Mass525.24
IUPAC NameN-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide
SMILESCNCCCNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIInChI=1S/C25H29F2N9O2/c1-13(2)20-16(24-34-35-25(38-24)29-8-4-7-28-3)11-36-21(20)22(30-12-31-36)33-19-9-15(17(26)10-18(19)27)23(37)32-14-5-6-14/h9-14,28H,4-8H2,1-3H3,(H,29,35)(H,32,37)(H,30,31,33)
InChIKeyYXVBGKJDCKGSED-UHFFFAOYSA-N
XLogP3.84
TPSA134.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The IUPAC name of N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide (CID 11533783) is N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide.
What is the SMILES notation for N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The canonical SMILES for N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is CNCCCNc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1.
What is the InChIKey of N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
The InChIKey is YXVBGKJDCKGSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N9O2/c1-13(2)20-16(24-34-35-25(38-24)29-8-4-7-28-3)11-36-21(20)22(30-12-31-36)33-19-9-15(17(26)10-18(19)27)23(37)32-14-5-6-14/h9-14,28H,4-8H2,1-3H3,(H,29,35)(H,32,37)(H,30,31,33).
What are the key properties of N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide?
N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide has a molecular weight of 525.56 g/mol, XLogP of 3.84, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2,4-difluoro-5-[[6-[5-[3-(methylamino)propylamino]-1,3,4-oxadiazol-2-yl]-5-propan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]benzamide is sourced from PubChem (CID 11533783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).