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

C23H25FN6O3 — CID 135307985

IUPAC6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyloxetan-3-yl)amino]pyridine-3-carboxamide
SMILESCC1(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)COC1
InChIInChI=1S/C23H25FN6O3/c1-22(2,32)20(24)11-27-21(31)16-10-26-18(7-17(16)29-23(3)12-33-13-23)19-5-4-15-6-14(8-25)9-28-30(15)19/h4-7,9-10,20,32H,11-13H2,1-3H3,(H,26,29)(H,27,31)/t20-/m1/s1
InChIKeyXRNQRBXZKJBMTC-HXUWFJFHSA-N
MW452.49 g/mol
LogP2.31
Rot. Bonds7

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyloxetan-3-yl)amino]pyridine-3-carboxamide (PubChem CID 135307985) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 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-methyloxetan-3-yl)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-methyloxetan-3-yl)amino]pyridine-3-carboxamide
PubChem CID135307985
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyloxetan-3-yl)amino]pyridine-3-carboxamide
SMILESCC1(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)COC1
InChIInChI=1S/C23H25FN6O3/c1-22(2,32)20(24)11-27-21(31)16-10-26-18(7-17(16)29-23(3)12-33-13-23)19-5-4-15-6-14(8-25)9-28-30(15)19/h4-7,9-10,20,32H,11-13H2,1-3H3,(H,26,29)(H,27,31)/t20-/m1/s1
InChIKeyXRNQRBXZKJBMTC-HXUWFJFHSA-N
XLogP2.31
TPSA124.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-methyloxetan-3-yl)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-methyloxetan-3-yl)amino]pyridine-3-carboxamide (CID 135307985) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyloxetan-3-yl)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-methyloxetan-3-yl)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-methyloxetan-3-yl)amino]pyridine-3-carboxamide is CC1(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)COC1.
What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyloxetan-3-yl)amino]pyridine-3-carboxamide?
The InChIKey is XRNQRBXZKJBMTC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-22(2,32)20(24)11-27-21(31)16-10-26-18(7-17(16)29-23(3)12-33-13-23)19-5-4-15-6-14(8-25)9-28-30(15)19/h4-7,9-10,20,32H,11-13H2,1-3H3,(H,26,29)(H,27,31)/t20-/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-methyloxetan-3-yl)amino]pyridine-3-carboxamide?
6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(3-methyloxetan-3-yl)amino]pyridine-3-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 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-methyloxetan-3-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 135307985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).