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

C34H43F2N5O2S — CID 176681675

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

5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one (PubChem CID 176681675) has the molecular formula C34H43F2N5O2S and a molecular weight of 623.81 g/mol. Its IUPAC name is 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one.

Molecular Properties

• Compound Name: 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one
• PubChem CID: 176681675
• Molecular Formula: C34H43F2N5O2S
• Molecular Weight: 623.81 g/mol
• Exact Mass: 623.31
• IUPAC Name: 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one
• SMILES: CC(C)N[C@@H]1CCN(C(=O)N2CCN(Cc3cn(C)c(-c4ccsc4)cc3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1
• InChI: InChI=1S/C34H43F2N5O2S/c1-23(2)37-27-8-12-41(31(17-27)28-16-26(35)6-7-29(28)36)33(43)39-13-14-40(34(22-39)10-4-5-11-34)20-25-19-38(3)30(18-32(25)42)24-9-15-44-21-24/h6-7,9,15-16,18-19,21,23,27,31,37H,4-5,8,10-14,17,20,22H2,1-3H3/t27-,31+/m1/s1
• InChIKey: OQZATJVDVKJYHB-JOMNFKBKSA-N
• XLogP: 6.15
• TPSA: 60.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.81
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one (CID 176681675) is 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one.

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

The canonical SMILES for 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one is CC(C)N[C@@H]1CCN(C(=O)N2CCN(Cc3cn(C)c(-c4ccsc4)cc3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1.

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

The InChIKey is OQZATJVDVKJYHB-JOMNFKBKSA-N. The full InChI is InChI=1S/C34H43F2N5O2S/c1-23(2)37-27-8-12-41(31(17-27)28-16-26(35)6-7-29(28)36)33(43)39-13-14-40(34(22-39)10-4-5-11-34)20-25-19-38(3)30(18-32(25)42)24-9-15-44-21-24/h6-7,9,15-16,18-19,21,23,27,31,37H,4-5,8,10-14,17,20,22H2,1-3H3/t27-,31+/m1/s1.

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

5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one has a molecular weight of 623.81 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[9-[(2S,4R)-2-(2,5-difluorophenyl)-4-(propan-2-ylamino)piperidine-1-carbonyl]-6,9-diazaspiro[4.5]decan-6-yl]methyl]-1-methyl-2-thiophen-3-ylpyridin-4-one is sourced from PubChem (CID 176681675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).