10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide

C25H24ClF2N3OS — CID 46892167

About 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide

10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (PubChem CID 46892167) has the molecular formula C25H24ClF2N3OS and a molecular weight of 488.00 g/mol. Its IUPAC name is 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
• PubChem CID: 46892167
• Molecular Formula: C25H24ClF2N3OS
• Molecular Weight: 488.00 g/mol
• Exact Mass: 487.13
• IUPAC Name: 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide
• SMILES: CC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(F)cc4F)c4c3Cc3cc(Cl)sc3-4)C1C2
• InChI: InChI=1S/C25H24ClF2N3OS/c1-25(2)14-4-3-12(17(25)9-14)11-29-24(32)21-16-7-13-8-20(26)33-23(13)22(16)31(30-21)19-6-5-15(27)10-18(19)28/h5-6,8,10,12,14,17H,3-4,7,9,11H2,1-2H3,(H,29,32)
• InChIKey: GYCUZLBXQJWVOR-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.00
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?

The IUPAC name of 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide (CID 46892167) is 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide.

What is the SMILES notation for 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?

The canonical SMILES for 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide is CC1(C)C2CCC(CNC(=O)c3nn(-c4ccc(F)cc4F)c4c3Cc3cc(Cl)sc3-4)C1C2.

What is the InChIKey of 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?

The InChIKey is GYCUZLBXQJWVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3OS/c1-25(2)14-4-3-12(17(25)9-14)11-29-24(32)21-16-7-13-8-20(26)33-23(13)22(16)31(30-21)19-6-5-15(27)10-18(19)28/h5-6,8,10,12,14,17H,3-4,7,9,11H2,1-2H3,(H,29,32).

What are the key properties of 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide?

10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide has a molecular weight of 488.00 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-5-carboxamide is sourced from PubChem (CID 46892167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).