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

C24H27FN6O3 — CID 138704130

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide (PubChem CID 138704130) has the molecular formula C24H27FN6O3 and a molecular weight of 466.52 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
• PubChem CID: 138704130
• Molecular Formula: C24H27FN6O3
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.21
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@H]1CCC[C@H]1O
• InChI: InChI=1S/C24H27FN6O3/c1-24(2,34)22(25)13-28-23(33)16-12-27-19(9-18(16)30-17-4-3-5-21(17)32)20-7-6-15-8-14(10-26)11-29-31(15)20/h6-9,11-12,17,21-22,32,34H,3-5,13H2,1-2H3,(H,27,30)(H,28,33)/t17-,21+,22+/m0/s1
• InChIKey: ZVVXIKCVBUVOKY-MTNREXPMSA-N
• XLogP: 2.43
• TPSA: 135.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide (CID 138704130) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1S,2R)-2-hydroxycyclopentyl]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-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1N[C@H]1CCC[C@H]1O.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?

The InChIKey is ZVVXIKCVBUVOKY-MTNREXPMSA-N. The full InChI is InChI=1S/C24H27FN6O3/c1-24(2,34)22(25)13-28-23(33)16-12-27-19(9-18(16)30-17-4-3-5-21(17)32)20-7-6-15-8-14(10-26)11-29-31(15)20/h6-9,11-12,17,21-22,32,34H,3-5,13H2,1-2H3,(H,27,30)(H,28,33)/t17-,21+,22+/m0/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-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide has a molecular weight of 466.52 g/mol, XLogP of 2.43, 7 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-[[(1S,2R)-2-hydroxycyclopentyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 138704130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).