methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate

C26H29F2N7O4 — CID 139315919

About methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate (PubChem CID 139315919) has the molecular formula C26H29F2N7O4 and a molecular weight of 541.56 g/mol. Its IUPAC name is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate
• PubChem CID: 139315919
• Molecular Formula: C26H29F2N7O4
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.22
• IUPAC Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate
• SMILES: COC(=O)NCC1(F)CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1
• InChI: InChI=1S/C26H29F2N7O4/c1-25(2,38)22(27)13-31-23(36)18-12-30-20(21-5-4-17-6-15(10-29)11-33-35(17)21)7-19(18)34-16-8-26(28,9-16)14-32-24(37)39-3/h4-7,11-12,16,22,38H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,22-,26?/m1/s1
• InChIKey: IWUSVWHRKUCRNH-ASDDWOFTSA-N
• XLogP: 2.75
• TPSA: 153.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate (CID 139315919) is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate is COC(=O)NCC1(F)CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)C1.

What is the InChIKey of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate?

The InChIKey is IWUSVWHRKUCRNH-ASDDWOFTSA-N. The full InChI is InChI=1S/C26H29F2N7O4/c1-25(2,38)22(27)13-31-23(36)18-12-30-20(21-5-4-17-6-15(10-29)11-33-35(17)21)7-19(18)34-16-8-26(28,9-16)14-32-24(37)39-3/h4-7,11-12,16,22,38H,8-9,13-14H2,1-3H3,(H,30,34)(H,31,36)(H,32,37)/t16?,22-,26?/m1/s1.

What are the key properties of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate?

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate has a molecular weight of 541.56 g/mol, XLogP of 2.75, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-[[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]carbamoyl]-4-pyridinyl]amino]-1-fluorocyclobutyl]methyl]carbamate is sourced from PubChem (CID 139315919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).