6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide

C28H29Cl2FN4O5S — CID 139345453

About 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide

6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide (PubChem CID 139345453) has the molecular formula C28H29Cl2FN4O5S and a molecular weight of 623.53 g/mol. Its IUPAC name is 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide
• PubChem CID: 139345453
• Molecular Formula: C28H29Cl2FN4O5S
• Molecular Weight: 623.53 g/mol
• Exact Mass: 622.12
• IUPAC Name: 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide
• SMILES: CCCS(=O)(=O)NC(=O)c1cnc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1
• InChI: InChI=1S/C28H29Cl2FN4O5S/c1-2-8-41(37,38)34-28(36)16-10-22(31)27(32-12-16)35-13-17-9-18(35)11-23(17)39-14-19-25(33-40-26(19)15-6-7-15)24-20(29)4-3-5-21(24)30/h3-5,10,12,15,17-18,23H,2,6-9,11,13-14H2,1H3,(H,34,36)/t17-,18-,23+/m0/s1
• InChIKey: LSCYOEULRMCTPC-IUKKYPGJSA-N
• XLogP: 5.71
• TPSA: 114.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.53
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide?

The IUPAC name of 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide (CID 139345453) is 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide.

What is the SMILES notation for 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide?

The canonical SMILES for 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide is CCCS(=O)(=O)NC(=O)c1cnc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)c(F)c1.

What is the InChIKey of 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide?

The InChIKey is LSCYOEULRMCTPC-IUKKYPGJSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O5S/c1-2-8-41(37,38)34-28(36)16-10-22(31)27(32-12-16)35-13-17-9-18(35)11-23(17)39-14-19-25(33-40-26(19)15-6-7-15)24-20(29)4-3-5-21(24)30/h3-5,10,12,15,17-18,23H,2,6-9,11,13-14H2,1H3,(H,34,36)/t17-,18-,23+/m0/s1.

What are the key properties of 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide?

6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide has a molecular weight of 623.53 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,4S,5R)-5-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-5-fluoro-N-propylsulfonylpyridine-3-carboxamide is sourced from PubChem (CID 139345453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).