2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C25H32FN7O3 — CID 126606207

IUPAC2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC3(C)CN(COCOC(C)(C)C)C3)c2n1)c1ccc(F)cc1NC
InChIInChI=1S/C25H32FN7O3/c1-24(2,3)36-14-35-13-33-11-25(4,12-33)32-23(34)17-9-29-22-21(17)31-19(10-30-22)20(27)16-7-6-15(26)8-18(16)28-5/h6-10,27-28H,11-14H2,1-5H3,(H,29,30)(H,32,34)/b27-20-
InChIKeyZXDOPUHQOYHNJL-OOAXWGSJSA-N
MW497.58 g/mol
LogP3.11
Rot. Bonds9

About 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 126606207) has the molecular formula C25H32FN7O3 and a molecular weight of 497.58 g/mol. Its IUPAC name is 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID126606207
Molecular FormulaC25H32FN7O3
Molecular Weight497.58 g/mol
Exact Mass497.26
IUPAC Name2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILES[H]/N=C(\c1cnc2[nH]cc(C(=O)NC3(C)CN(COCOC(C)(C)C)C3)c2n1)c1ccc(F)cc1NC
InChIInChI=1S/C25H32FN7O3/c1-24(2,3)36-14-35-13-33-11-25(4,12-33)32-23(34)17-9-29-22-21(17)31-19(10-30-22)20(27)16-7-6-15(26)8-18(16)28-5/h6-10,27-28H,11-14H2,1-5H3,(H,29,30)(H,32,34)/b27-20-
InChIKeyZXDOPUHQOYHNJL-OOAXWGSJSA-N
XLogP3.11
TPSA128.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 126606207) is 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is [H]/N=C(\c1cnc2[nH]cc(C(=O)NC3(C)CN(COCOC(C)(C)C)C3)c2n1)c1ccc(F)cc1NC.
What is the InChIKey of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is ZXDOPUHQOYHNJL-OOAXWGSJSA-N. The full InChI is InChI=1S/C25H32FN7O3/c1-24(2,3)36-14-35-13-33-11-25(4,12-33)32-23(34)17-9-29-22-21(17)31-19(10-30-22)20(27)16-7-6-15(26)8-18(16)28-5/h6-10,27-28H,11-14H2,1-5H3,(H,29,30)(H,32,34)/b27-20-.
What are the key properties of 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(methylamino)benzenecarboximidoyl]-N-[3-methyl-1-[(2-methylpropan-2-yl)oxymethoxymethyl]azetidin-3-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 126606207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).