[(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate

C27H30FN7O4 — CID 138704048

About [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate

[(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate (PubChem CID 138704048) has the molecular formula C27H30FN7O4 and a molecular weight of 535.58 g/mol. Its IUPAC name is [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate
• PubChem CID: 138704048
• Molecular Formula: C27H30FN7O4
• Molecular Weight: 535.58 g/mol
• Exact Mass: 535.23
• IUPAC Name: [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate
• SMILES: CNC(=O)OC[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2
• InChI: InChI=1S/C27H30FN7O4/c1-30-25(37)39-16-18(28)14-32-24(36)20-15-31-22(23-3-2-19-10-17(12-29)13-33-35(19)23)11-21(20)34-26-4-7-27(38,8-5-26)9-6-26/h2-3,10-11,13,15,18,38H,4-9,14,16H2,1H3,(H,30,37)(H,31,34)(H,32,36)/t18-,26?,27?/m1/s1
• InChIKey: CTCMVYVAYGTQCZ-KDHHWIPNSA-N
• XLogP: 2.94
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.58
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate?

The IUPAC name of [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate (CID 138704048) is [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate.

What is the SMILES notation for [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate?

The canonical SMILES for [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate is CNC(=O)OC[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC12CCC(O)(CC1)CC2.

What is the InChIKey of [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate?

The InChIKey is CTCMVYVAYGTQCZ-KDHHWIPNSA-N. The full InChI is InChI=1S/C27H30FN7O4/c1-30-25(37)39-16-18(28)14-32-24(36)20-15-31-22(23-3-2-19-10-17(12-29)13-33-35(19)23)11-21(20)34-26-4-7-27(38,8-5-26)9-6-26/h2-3,10-11,13,15,18,38H,4-9,14,16H2,1H3,(H,30,37)(H,31,34)(H,32,36)/t18-,26?,27?/m1/s1.

What are the key properties of [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate?

[(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate has a molecular weight of 535.58 g/mol, XLogP of 2.94, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-[(4-hydroxy-1-bicyclo[2.2.2]octanyl)amino]pyridine-3-carbonyl]amino]-2-fluoropropyl] N-methylcarbamate is sourced from PubChem (CID 138704048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).