3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one

C34H42F2N6O2 — CID 176681553

About 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one

3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one (PubChem CID 176681553) has the molecular formula C34H42F2N6O2 and a molecular weight of 604.75 g/mol. Its IUPAC name is 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one.

Molecular Properties

• Compound Name: 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one
• PubChem CID: 176681553
• Molecular Formula: C34H42F2N6O2
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.33
• IUPAC Name: 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one
• SMILES: CC(C)N[C@@H]1CCN(C(=O)N2CCN(Cc3n[nH]c(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1
• InChI: InChI=1S/C34H42F2N6O2/c1-23(2)37-26-12-15-42(31(19-26)27-18-25(35)10-11-28(27)36)33(44)40-16-17-41(34(22-40)13-6-7-14-34)21-30-32(43)20-29(38-39-30)24-8-4-3-5-9-24/h3-5,8-11,18,20,23,26,31,37H,6-7,12-17,19,21-22H2,1-2H3,(H,38,43)/t26-,31+/m1/s1
• InChIKey: DVUGIYOVHLUHNH-NEEKEDPPSA-N
• XLogP: 5.47
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one?

The IUPAC name of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one (CID 176681553) is 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one.

What is the SMILES notation for 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one?

The canonical SMILES for 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one is CC(C)N[C@@H]1CCN(C(=O)N2CCN(Cc3n[nH]c(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1.

What is the InChIKey of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one?

The InChIKey is DVUGIYOVHLUHNH-NEEKEDPPSA-N. The full InChI is InChI=1S/C34H42F2N6O2/c1-23(2)37-26-12-15-42(31(19-26)27-18-25(35)10-11-28(27)36)33(44)40-16-17-41(34(22-40)13-6-7-14-34)21-30-32(43)20-29(38-39-30)24-8-4-3-5-9-24/h3-5,8-11,18,20,23,26,31,37H,6-7,12-17,19,21-22H2,1-2H3,(H,38,43)/t26-,31+/m1/s1.

What are the key properties of 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one?

3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one has a molecular weight of 604.75 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-6-phenyl-1H-pyridazin-4-one is sourced from PubChem (CID 176681553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).