N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide

C26H26F2N8O2 — CID 153459239

About N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide

N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide (PubChem CID 153459239) has the molecular formula C26H26F2N8O2 and a molecular weight of 520.54 g/mol. Its IUPAC name is N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide
• PubChem CID: 153459239
• Molecular Formula: C26H26F2N8O2
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.21
• IUPAC Name: N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide
• SMILES: CC(=O)N[C@@H]1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)o2)CC1(F)F
• InChI: InChI=1S/C26H26F2N8O2/c1-14(2)32-20-9-21(22-6-5-18-8-16(11-29)12-31-36(18)22)30-13-19(20)25-35-34-24(38-25)17-4-7-23(33-15(3)37)26(27,28)10-17/h5-6,8-9,12-14,17,23H,4,7,10H2,1-3H3,(H,30,32)(H,33,37)/t17?,23-/m1/s1
• InChIKey: WVMHQWRITMRLCN-IRCUZVAFSA-N
• XLogP: 4.55
• TPSA: 134.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide?

The IUPAC name of N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide (CID 153459239) is N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide.

What is the SMILES notation for N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide?

The canonical SMILES for N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide is CC(=O)N[C@@H]1CCC(c2nnc(-c3cnc(-c4ccc5cc(C#N)cnn45)cc3NC(C)C)o2)CC1(F)F.

What is the InChIKey of N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide?

The InChIKey is WVMHQWRITMRLCN-IRCUZVAFSA-N. The full InChI is InChI=1S/C26H26F2N8O2/c1-14(2)32-20-9-21(22-6-5-18-8-16(11-29)12-31-36(18)22)30-13-19(20)25-35-34-24(38-25)17-4-7-23(33-15(3)37)26(27,28)10-17/h5-6,8-9,12-14,17,23H,4,7,10H2,1-3H3,(H,30,32)(H,33,37)/t17?,23-/m1/s1.

What are the key properties of N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide?

N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide has a molecular weight of 520.54 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-4-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]-2,2-difluorocyclohexyl]acetamide is sourced from PubChem (CID 153459239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).