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

C29H31FN8O3 — CID 139315984

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide (PubChem CID 139315984) has the molecular formula C29H31FN8O3 and a molecular weight of 558.62 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]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-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide
• PubChem CID: 139315984
• Molecular Formula: C29H31FN8O3
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide
• SMILES: COCC1CCN1c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1
• InChI: InChI=1S/C29H31FN8O3/c1-29(2,40)26(30)16-34-28(39)22-15-32-24(25-6-5-20-10-18(12-31)13-35-38(20)25)11-23(22)36-19-4-7-27(33-14-19)37-9-8-21(37)17-41-3/h4-7,10-11,13-15,21,26,40H,8-9,16-17H2,1-3H3,(H,32,36)(H,34,39)/t21?,26-/m1/s1
• InChIKey: NMMASXJQCDAUGV-ZTDHTWSHSA-N
• XLogP: 3.47
• TPSA: 140.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]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-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide (CID 139315984) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]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-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]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-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide is COCC1CCN1c1ccc(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1.

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

The InChIKey is NMMASXJQCDAUGV-ZTDHTWSHSA-N. The full InChI is InChI=1S/C29H31FN8O3/c1-29(2,40)26(30)16-34-28(39)22-15-32-24(25-6-5-20-10-18(12-31)13-35-38(20)25)11-23(22)36-19-4-7-27(33-14-19)37-9-8-21(37)17-41-3/h4-7,10-11,13-15,21,26,40H,8-9,16-17H2,1-3H3,(H,32,36)(H,34,39)/t21?,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-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide has a molecular weight of 558.62 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-[[6-[2-(methoxymethyl)azetidin-1-yl]-3-pyridinyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 139315984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).