(2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide

C25H30F2N6O3 — CID 142495251

About (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide

(2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide (PubChem CID 142495251) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide
• PubChem CID: 142495251
• Molecular Formula: C25H30F2N6O3
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide
• SMILES: CC1CCC([C@H](Nc2ccc(C(F)F)nn2)C(=O)Nc2cc3c(cn2)C2(CCOCC2)C(=O)N3)CC1
• InChI: InChI=1S/C25H30F2N6O3/c1-14-2-4-15(5-3-14)21(30-19-7-6-17(22(26)27)32-33-19)23(34)31-20-12-18-16(13-28-20)25(24(35)29-18)8-10-36-11-9-25/h6-7,12-15,21-22H,2-5,8-11H2,1H3,(H,29,35)(H,30,33)(H,28,31,34)/t14?,15?,21-/m0/s1
• InChIKey: QXCIBJMPOGLOMO-XFMWISLNSA-N
• XLogP: 4.05
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide?

The IUPAC name of (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide (CID 142495251) is (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide.

What is the SMILES notation for (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide?

The canonical SMILES for (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide is CC1CCC([C@H](Nc2ccc(C(F)F)nn2)C(=O)Nc2cc3c(cn2)C2(CCOCC2)C(=O)N3)CC1.

What is the InChIKey of (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide?

The InChIKey is QXCIBJMPOGLOMO-XFMWISLNSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-14-2-4-15(5-3-14)21(30-19-7-6-17(22(26)27)32-33-19)23(34)31-20-12-18-16(13-28-20)25(24(35)29-18)8-10-36-11-9-25/h6-7,12-15,21-22H,2-5,8-11H2,1H3,(H,29,35)(H,30,33)(H,28,31,34)/t14?,15?,21-/m0/s1.

What are the key properties of (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide?

(2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide has a molecular weight of 500.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-(difluoromethyl)pyridazin-3-yl]amino]-2-(4-methylcyclohexyl)-N-(2-oxospiro[1H-pyrrolo[3,2-c]pyridine-3,4'-oxane]-6-yl)acetamide is sourced from PubChem (CID 142495251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).