N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C27H27F2N5O2 — CID 118697002

IUPACN-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)(C)Oc1ccc(-c2cc3c(N4CC(C(=O)NCc5ccc(F)cc5F)C4)ncnn3c2)cc1
InChIInChI=1S/C27H27F2N5O2/c1-27(2,3)36-22-8-5-17(6-9-22)19-10-24-25(31-16-32-34(24)15-19)33-13-20(14-33)26(35)30-12-18-4-7-21(28)11-23(18)29/h4-11,15-16,20H,12-14H2,1-3H3,(H,30,35)
InChIKeyCAAATRPHOLOJFO-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.60
Rot. Bonds6

About N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118697002) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118697002
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCC(C)(C)Oc1ccc(-c2cc3c(N4CC(C(=O)NCc5ccc(F)cc5F)C4)ncnn3c2)cc1
InChIInChI=1S/C27H27F2N5O2/c1-27(2,3)36-22-8-5-17(6-9-22)19-10-24-25(31-16-32-34(24)15-19)33-13-20(14-33)26(35)30-12-18-4-7-21(28)11-23(18)29/h4-11,15-16,20H,12-14H2,1-3H3,(H,30,35)
InChIKeyCAAATRPHOLOJFO-UHFFFAOYSA-N
XLogP4.60
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118697002) is N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is CC(C)(C)Oc1ccc(-c2cc3c(N4CC(C(=O)NCc5ccc(F)cc5F)C4)ncnn3c2)cc1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is CAAATRPHOLOJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-27(2,3)36-22-8-5-17(6-9-22)19-10-24-25(31-16-32-34(24)15-19)33-13-20(14-33)26(35)30-12-18-4-7-21(28)11-23(18)29/h4-11,15-16,20H,12-14H2,1-3H3,(H,30,35).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 491.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118697002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).