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

C29H30FN9O2 — CID 146423183

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

4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (PubChem CID 146423183) has the molecular formula C29H30FN9O2 and a molecular weight of 555.62 g/mol. Its IUPAC name is 4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide
• PubChem CID: 146423183
• Molecular Formula: C29H30FN9O2
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.25
• IUPAC Name: 4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-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)cc1NC1CCC(n2cc(C#N)cn2)CC1
• InChI: InChI=1S/C29H30FN9O2/c1-29(2,41)27(30)16-34-28(40)23-15-33-25(26-8-7-22-9-18(11-31)13-36-39(22)26)10-24(23)37-20-3-5-21(6-4-20)38-17-19(12-32)14-35-38/h7-10,13-15,17,20-21,27,41H,3-6,16H2,1-2H3,(H,33,37)(H,34,40)/t20?,21?,27-/m1/s1
• InChIKey: LNTFTUGLEBNSKQ-WJLLHHSZSA-N
• XLogP: 3.77
• TPSA: 156.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide (CID 146423183) is 4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide.

What is the SMILES notation for 4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

The canonical SMILES for 4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-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)cc1NC1CCC(n2cc(C#N)cn2)CC1.

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

The InChIKey is LNTFTUGLEBNSKQ-WJLLHHSZSA-N. The full InChI is InChI=1S/C29H30FN9O2/c1-29(2,41)27(30)16-34-28(40)23-15-33-25(26-8-7-22-9-18(11-31)13-36-39(22)26)10-24(23)37-20-3-5-21(6-4-20)38-17-19(12-32)14-35-38/h7-10,13-15,17,20-21,27,41H,3-6,16H2,1-2H3,(H,33,37)(H,34,40)/t20?,21?,27-/m1/s1.

What are the key properties of 4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide?

4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide has a molecular weight of 555.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(4-cyanopyrazol-1-yl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide is sourced from PubChem (CID 146423183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).