N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide

C24H28FN5O2 — CID 90927269

IUPACN-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
SMILESC/N=C(\C=C(C)C)Nc1nc(C(OC2CCOCC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C24H28FN5O2/c1-16(2)15-21(26-3)27-23-20-5-4-12-30(20)29-24(28-23)22(17-6-8-18(25)9-7-17)32-19-10-13-31-14-11-19/h4-9,12,15,19,22H,10-11,13-14H2,1-3H3,(H,26,27,28,29)
InChIKeyTUESPBVWUYVHNM-UHFFFAOYSA-N
MW437.52 g/mol
LogP4.56
Rot. Bonds6

About N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide

N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide (PubChem CID 90927269) has the molecular formula C24H28FN5O2 and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
PubChem CID90927269
Molecular FormulaC24H28FN5O2
Molecular Weight437.52 g/mol
Exact Mass437.22
IUPAC NameN-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide
SMILESC/N=C(\C=C(C)C)Nc1nc(C(OC2CCOCC2)c2ccc(F)cc2)nn2cccc12
InChIInChI=1S/C24H28FN5O2/c1-16(2)15-21(26-3)27-23-20-5-4-12-30(20)29-24(28-23)22(17-6-8-18(25)9-7-17)32-19-10-13-31-14-11-19/h4-9,12,15,19,22H,10-11,13-14H2,1-3H3,(H,26,27,28,29)
InChIKeyTUESPBVWUYVHNM-UHFFFAOYSA-N
XLogP4.56
TPSA73.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The IUPAC name of N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide (CID 90927269) is N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide.
What is the SMILES notation for N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The canonical SMILES for N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide is C/N=C(\C=C(C)C)Nc1nc(C(OC2CCOCC2)c2ccc(F)cc2)nn2cccc12.
What is the InChIKey of N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
The InChIKey is TUESPBVWUYVHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O2/c1-16(2)15-21(26-3)27-23-20-5-4-12-30(20)29-24(28-23)22(17-6-8-18(25)9-7-17)32-19-10-13-31-14-11-19/h4-9,12,15,19,22H,10-11,13-14H2,1-3H3,(H,26,27,28,29).
What are the key properties of N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide?
N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide has a molecular weight of 437.52 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)-(oxan-4-yloxy)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N',3-dimethylbut-2-enimidamide is sourced from PubChem (CID 90927269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).