methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate

C26H30FN7O4 — CID 139316327

IUPACmethyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate
SMILESCOC(=O)NC1CC(CNc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-31-24(35)19-13-30-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)29-11-15-6-17(7-15)33-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,30)(H,31,35)(H,33,36)/t15?,17?,23-/m1/s1
InChIKeyFMLRUJPXHXLHOR-PYDGXCHUSA-N
MW523.57 g/mol
LogP2.65
Rot. Bonds9

About methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate

methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate (PubChem CID 139316327) has the molecular formula C26H30FN7O4 and a molecular weight of 523.57 g/mol. Its IUPAC name is methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate
PubChem CID139316327
Molecular FormulaC26H30FN7O4
Molecular Weight523.57 g/mol
Exact Mass523.23
IUPAC Namemethyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate
SMILESCOC(=O)NC1CC(CNc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-31-24(35)19-13-30-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)29-11-15-6-17(7-15)33-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,30)(H,31,35)(H,33,36)/t15?,17?,23-/m1/s1
InChIKeyFMLRUJPXHXLHOR-PYDGXCHUSA-N
XLogP2.65
TPSA153.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate?
The IUPAC name of methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate (CID 139316327) is methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate.
What is the SMILES notation for methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate?
The canonical SMILES for methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate is COC(=O)NC1CC(CNc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.
What is the InChIKey of methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate?
The InChIKey is FMLRUJPXHXLHOR-PYDGXCHUSA-N. The full InChI is InChI=1S/C26H30FN7O4/c1-26(2,37)23(27)14-31-24(35)19-13-30-21(22-5-4-18-8-16(10-28)12-32-34(18)22)9-20(19)29-11-15-6-17(7-15)33-25(36)38-3/h4-5,8-9,12-13,15,17,23,37H,6-7,11,14H2,1-3H3,(H,29,30)(H,31,35)(H,33,36)/t15?,17?,23-/m1/s1.
What are the key properties of methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate?
methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate has a molecular weight of 523.57 g/mol, XLogP of 2.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]methyl]cyclobutyl]carbamate is sourced from PubChem (CID 139316327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).