4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C26H30FN7O3 — CID 138703411

IUPAC4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C26H30FN7O3/c1-15(35)29-11-16-6-18(7-16)33-21-9-22(23-5-4-19-8-17(10-28)12-32-34(19)23)30-13-20(21)25(36)31-14-24(27)26(2,3)37/h4-5,8-9,12-13,16,18,24,37H,6-7,11,14H2,1-3H3,(H,29,35)(H,30,33)(H,31,36)/t16?,18?,24-/m1/s1
InChIKeyUWZPLCYNJMANLZ-HJMRYINQSA-N
MW507.57 g/mol
LogP2.43
Rot. Bonds9

About 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 138703411) has the molecular formula C26H30FN7O3 and a molecular weight of 507.57 g/mol. Its IUPAC name is 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
PubChem CID138703411
Molecular FormulaC26H30FN7O3
Molecular Weight507.57 g/mol
Exact Mass507.24
IUPAC Name4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
SMILESCC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C26H30FN7O3/c1-15(35)29-11-16-6-18(7-16)33-21-9-22(23-5-4-19-8-17(10-28)12-32-34(19)23)30-13-20(21)25(36)31-14-24(27)26(2,3)37/h4-5,8-9,12-13,16,18,24,37H,6-7,11,14H2,1-3H3,(H,29,35)(H,30,33)(H,31,36)/t16?,18?,24-/m1/s1
InChIKeyUWZPLCYNJMANLZ-HJMRYINQSA-N
XLogP2.43
TPSA144.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The IUPAC name of 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 138703411) is 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.
What is the SMILES notation for 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The canonical SMILES for 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.
What is the InChIKey of 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
The InChIKey is UWZPLCYNJMANLZ-HJMRYINQSA-N. The full InChI is InChI=1S/C26H30FN7O3/c1-15(35)29-11-16-6-18(7-16)33-21-9-22(23-5-4-19-8-17(10-28)12-32-34(19)23)30-13-20(21)25(36)31-14-24(27)26(2,3)37/h4-5,8-9,12-13,16,18,24,37H,6-7,11,14H2,1-3H3,(H,29,35)(H,30,33)(H,31,36)/t16?,18?,24-/m1/s1.
What are the key properties of 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?
4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 507.57 g/mol, XLogP of 2.43, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(acetamidomethyl)cyclobutyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 138703411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).