6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

C81H78F3N21O6 — CID 158236723

About 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 158236723) has the molecular formula C81H78F3N21O6 and a molecular weight of 1498.65 g/mol. Its IUPAC name is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 158236723
• Molecular Formula: C81H78F3N21O6
• Molecular Weight: 1498.65 g/mol
• Exact Mass: 1497.64
• IUPAC Name: 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1Cc2ccncc2C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1Cc2ccncc2C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1Cc2ccncc2C1
• InChI: InChI=1S/3C27H26FN7O2/c3*1-27(2,37)25(28)15-32-26(36)21-14-31-23(24-4-3-20-7-16(11-29)12-33-35(20)24)10-22(21)34-19-8-17-5-6-30-13-18(17)9-19/h3*3-7,10,12-14,19,25,37H,8-9,15H2,1-2H3,(H,31,34)(H,32,36)/t3*19?,25-/m111/s1
• InChIKey: GFBAVSWIAIPILE-TZTBUDSQSA-N
• XLogP: 9.24
• TPSA: 384.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1498.65
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The IUPAC name of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 158236723) is 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1Cc2ccncc2C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1Cc2ccncc2C1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1Cc2ccncc2C1.

What is the InChIKey of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The InChIKey is GFBAVSWIAIPILE-TZTBUDSQSA-N. The full InChI is InChI=1S/3C27H26FN7O2/c3*1-27(2,37)25(28)15-32-26(36)21-14-31-23(24-4-3-20-7-16(11-29)12-33-35(20)24)10-22(21)34-19-8-17-5-6-30-13-18(17)9-19/h3*3-7,10,12-14,19,25,37H,8-9,15H2,1-2H3,(H,31,34)(H,32,36)/t3*19?,25-/m111/s1.

What are the key properties of 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 1498.65 g/mol, XLogP of 9.24, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(6,7-dihydro-5H-cyclopenta[c]pyridin-6-ylamino)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 158236723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).