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

C27H28FN5O2 — CID 118696954

IUPACN-[(4-fluorophenyl)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)cc5)C4)ncnn3c2)cc1
InChIInChI=1S/C27H28FN5O2/c1-27(2,3)35-23-10-6-19(7-11-23)20-12-24-25(30-17-31-33(24)16-20)32-14-21(15-32)26(34)29-13-18-4-8-22(28)9-5-18/h4-12,16-17,21H,13-15H2,1-3H3,(H,29,34)
InChIKeyGFBQJXGMOVOVPT-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.47
Rot. Bonds6

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

N-[(4-fluorophenyl)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 118696954) has the molecular formula C27H28FN5O2 and a molecular weight of 473.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696954
Molecular FormulaC27H28FN5O2
Molecular Weight473.55 g/mol
Exact Mass473.22
IUPAC NameN-[(4-fluorophenyl)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)cc5)C4)ncnn3c2)cc1
InChIInChI=1S/C27H28FN5O2/c1-27(2,3)35-23-10-6-19(7-11-23)20-12-24-25(30-17-31-33(24)16-20)32-14-21(15-32)26(34)29-13-18-4-8-22(28)9-5-18/h4-12,16-17,21H,13-15H2,1-3H3,(H,29,34)
InChIKeyGFBQJXGMOVOVPT-UHFFFAOYSA-N
XLogP4.47
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)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-[(4-fluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696954) is N-[(4-fluorophenyl)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-[(4-fluorophenyl)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-[(4-fluorophenyl)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)cc5)C4)ncnn3c2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)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 GFBQJXGMOVOVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O2/c1-27(2,3)35-23-10-6-19(7-11-23)20-12-24-25(30-17-31-33(24)16-20)32-14-21(15-32)26(34)29-13-18-4-8-22(28)9-5-18/h4-12,16-17,21H,13-15H2,1-3H3,(H,29,34).
What are the key properties of N-[(4-fluorophenyl)methyl]-1-[6-[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-fluorophenyl)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 473.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)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 118696954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).