1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide

C28H29F2N5O2 — CID 118697032

IUPAC1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc(OC(C)(C)C)c(F)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C28H29F2N5O2/c1-17(18-5-8-22(29)9-6-18)33-27(36)21-13-34(14-21)26-24-12-20(15-35(24)32-16-31-26)19-7-10-25(23(30)11-19)37-28(2,3)4/h5-12,15-17,21H,13-14H2,1-4H3,(H,33,36)/t17-/m0/s1
InChIKeyJJOLSUJKMWABKF-KRWDZBQOSA-N
MW505.57 g/mol
LogP5.17
Rot. Bonds6

About 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide

1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide (PubChem CID 118697032) has the molecular formula C28H29F2N5O2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
PubChem CID118697032
Molecular FormulaC28H29F2N5O2
Molecular Weight505.57 g/mol
Exact Mass505.23
IUPAC Name1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide
SMILESC[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc(OC(C)(C)C)c(F)c4)cc23)C1)c1ccc(F)cc1
InChIInChI=1S/C28H29F2N5O2/c1-17(18-5-8-22(29)9-6-18)33-27(36)21-13-34(14-21)26-24-12-20(15-35(24)32-16-31-26)19-7-10-25(23(30)11-19)37-28(2,3)4/h5-12,15-17,21H,13-14H2,1-4H3,(H,33,36)/t17-/m0/s1
InChIKeyJJOLSUJKMWABKF-KRWDZBQOSA-N
XLogP5.17
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide (CID 118697032) is 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide is C[C@H](NC(=O)C1CN(c2ncnn3cc(-c4ccc(OC(C)(C)C)c(F)c4)cc23)C1)c1ccc(F)cc1.
What is the InChIKey of 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
The InChIKey is JJOLSUJKMWABKF-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H29F2N5O2/c1-17(18-5-8-22(29)9-6-18)33-27(36)21-13-34(14-21)26-24-12-20(15-35(24)32-16-31-26)19-7-10-25(23(30)11-19)37-28(2,3)4/h5-12,15-17,21H,13-14H2,1-4H3,(H,33,36)/t17-/m0/s1.
What are the key properties of 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide?
1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide has a molecular weight of 505.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 118697032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).