methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate

C24H27F2N7O3 — CID 139315953

About methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate

methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate (PubChem CID 139315953) has the molecular formula C24H27F2N7O3 and a molecular weight of 499.52 g/mol. Its IUPAC name is methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate
• PubChem CID: 139315953
• Molecular Formula: C24H27F2N7O3
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.21
• IUPAC Name: methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate
• SMILES: COC(=O)NC(C)(CCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC(C)C)C(F)F
• InChI: InChI=1S/C24H27F2N7O3/c1-14(2)31-18-10-19(20-6-5-16-9-15(11-27)12-30-33(16)20)29-13-17(18)21(34)28-8-7-24(3,22(25)26)32-23(35)36-4/h5-6,9-10,12-14,22H,7-8H2,1-4H3,(H,28,34)(H,29,31)(H,32,35)
• InChIKey: TUXOAUYBIGNFOZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 133.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate?

The IUPAC name of methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate (CID 139315953) is methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate?

The canonical SMILES for methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate is COC(=O)NC(C)(CCNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC(C)C)C(F)F.

What is the InChIKey of methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate?

The InChIKey is TUXOAUYBIGNFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O3/c1-14(2)31-18-10-19(20-6-5-16-9-15(11-27)12-30-33(16)20)29-13-17(18)21(34)28-8-7-24(3,22(25)26)32-23(35)36-4/h5-6,9-10,12-14,22H,7-8H2,1-4H3,(H,28,34)(H,29,31)(H,32,35).

What are the key properties of methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate?

methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate has a molecular weight of 499.52 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)pyridine-3-carbonyl]amino]-1,1-difluoro-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 139315953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).