N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide

C29H38ClFN4O3S — CID 177146818

About N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide

N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide (PubChem CID 177146818) has the molecular formula C29H38ClFN4O3S and a molecular weight of 577.17 g/mol. Its IUPAC name is N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide
• PubChem CID: 177146818
• Molecular Formula: C29H38ClFN4O3S
• Molecular Weight: 577.17 g/mol
• Exact Mass: 576.23
• IUPAC Name: N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide
• SMILES: CC(C)(C)CSc1cc(CNC(=O)CC(C)(C)O)nc(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1
• InChI: InChI=1S/C29H38ClFN4O3S/c1-28(2,3)17-39-22-11-19(14-32-26(36)13-29(4,5)38)33-25(12-22)35-20-7-8-21(35)16-34(15-20)27(37)23-9-6-18(31)10-24(23)30/h6,9-12,20-21,38H,7-8,13-17H2,1-5H3,(H,32,36)
• InChIKey: GAONIPMHPNPNNX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 85.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.17
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide?

The IUPAC name of N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide (CID 177146818) is N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide.

What is the SMILES notation for N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide?

The canonical SMILES for N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide is CC(C)(C)CSc1cc(CNC(=O)CC(C)(C)O)nc(N2C3CCC2CN(C(=O)c2ccc(F)cc2Cl)C3)c1.

What is the InChIKey of N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide?

The InChIKey is GAONIPMHPNPNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN4O3S/c1-28(2,3)17-39-22-11-19(14-32-26(36)13-29(4,5)38)33-25(12-22)35-20-7-8-21(35)16-34(15-20)27(37)23-9-6-18(31)10-24(23)30/h6,9-12,20-21,38H,7-8,13-17H2,1-5H3,(H,32,36).

What are the key properties of N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide?

N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide has a molecular weight of 577.17 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[3-(2-chloro-4-fluorobenzoyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-(2,2-dimethylpropylsulfanyl)-2-pyridinyl]methyl]-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 177146818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).