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

C29H36FN7O3 — CID 138703524

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide
SMILESCC(C)CC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C29H36FN7O3/c1-17(2)7-27(38)33-13-18-8-20(9-18)36-23-11-24(25-6-5-21-10-19(12-31)14-35-37(21)25)32-15-22(23)28(39)34-16-26(30)29(3,4)40/h5-6,10-11,14-15,17-18,20,26,40H,7-9,13,16H2,1-4H3,(H,32,36)(H,33,38)(H,34,39)/t18?,20?,26-/m1/s1
InChIKeyWIMRXYZULLJESO-CYBGMGPVSA-N
MW549.65 g/mol
LogP3.46
Rot. Bonds11

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide (PubChem CID 138703524) has the molecular formula C29H36FN7O3 and a molecular weight of 549.65 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide
PubChem CID138703524
Molecular FormulaC29H36FN7O3
Molecular Weight549.65 g/mol
Exact Mass549.29
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide
SMILESCC(C)CC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
InChIInChI=1S/C29H36FN7O3/c1-17(2)7-27(38)33-13-18-8-20(9-18)36-23-11-24(25-6-5-21-10-19(12-31)14-35-37(21)25)32-15-22(23)28(39)34-16-26(30)29(3,4)40/h5-6,10-11,14-15,17-18,20,26,40H,7-9,13,16H2,1-4H3,(H,32,36)(H,33,38)(H,34,39)/t18?,20?,26-/m1/s1
InChIKeyWIMRXYZULLJESO-CYBGMGPVSA-N
XLogP3.46
TPSA144.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide?
The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide (CID 138703524) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide is CC(C)CC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide?
The InChIKey is WIMRXYZULLJESO-CYBGMGPVSA-N. The full InChI is InChI=1S/C29H36FN7O3/c1-17(2)7-27(38)33-13-18-8-20(9-18)36-23-11-24(25-6-5-21-10-19(12-31)14-35-37(21)25)32-15-22(23)28(39)34-16-26(30)29(3,4)40/h5-6,10-11,14-15,17-18,20,26,40H,7-9,13,16H2,1-4H3,(H,32,36)(H,33,38)(H,34,39)/t18?,20?,26-/m1/s1.
What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide has a molecular weight of 549.65 g/mol, XLogP of 3.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[3-[(3-methylbutanoylamino)methyl]cyclobutyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138703524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).