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

C27H23FN8O2 — CID 138703829

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

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide (PubChem CID 138703829) has the molecular formula C27H23FN8O2 and a molecular weight of 510.53 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,6-naphthyridin-2-ylamino)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-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide
• PubChem CID: 138703829
• Molecular Formula: C27H23FN8O2
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.19
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2cnccc2n1
• InChI: InChI=1S/C27H23FN8O2/c1-27(2,38)24(28)15-32-26(37)19-14-31-22(23-5-4-18-9-16(11-29)12-33-36(18)23)10-21(19)35-25-6-3-17-13-30-8-7-20(17)34-25/h3-10,12-14,24,38H,15H2,1-2H3,(H,32,37)(H,31,34,35)/t24-/m1/s1
• InChIKey: IURPAFDORQHTES-XMMPIXPASA-N
• XLogP: 3.79
• TPSA: 141.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(1,6-naphthyridin-2-ylamino)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-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide (CID 138703829) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,6-naphthyridin-2-ylamino)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-(1,6-naphthyridin-2-ylamino)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-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1Nc1ccc2cnccc2n1.

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

The InChIKey is IURPAFDORQHTES-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23FN8O2/c1-27(2,38)24(28)15-32-26(37)19-14-31-22(23-5-4-18-9-16(11-29)12-33-36(18)23)10-21(19)35-25-6-3-17-13-30-8-7-20(17)34-25/h3-10,12-14,24,38H,15H2,1-2H3,(H,32,37)(H,31,34,35)/t24-/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-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide has a molecular weight of 510.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-(1,6-naphthyridin-2-ylamino)pyridine-3-carboxamide is sourced from PubChem (CID 138703829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).