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

C25H26ClF2N3OS — CID 46892033

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

10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide (PubChem CID 46892033) has the molecular formula C25H26ClF2N3OS and a molecular weight of 490.02 g/mol. Its IUPAC name is 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide.

Molecular Properties

• Compound Name: 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide
• PubChem CID: 46892033
• Molecular Formula: C25H26ClF2N3OS
• Molecular Weight: 490.02 g/mol
• Exact Mass: 489.15
• IUPAC Name: 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide
• SMILES: CC1(C)C2CCC(CNC(=O)C3=NN(c4ccc(F)cc4F)C4c5cc(Cl)sc5CC34)C1C2
• InChI: InChI=1S/C25H26ClF2N3OS/c1-25(2)13-4-3-12(17(25)7-13)11-29-24(32)22-16-9-20-15(10-21(26)33-20)23(16)31(30-22)19-6-5-14(27)8-18(19)28/h5-6,8,10,12-13,16-17,23H,3-4,7,9,11H2,1-2H3,(H,29,32)
• InChIKey: SBWNGKLAFWMQQP-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 44.70 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	490.02
LogP ≤ 5	5.96
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]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide?

The IUPAC name of 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide (CID 46892033) is 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-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]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide?

The canonical SMILES for 10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide is CC1(C)C2CCC(CNC(=O)C3=NN(c4ccc(F)cc4F)C4c5cc(Cl)sc5CC34)C1C2.

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

The InChIKey is SBWNGKLAFWMQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N3OS/c1-25(2)13-4-3-12(17(25)7-13)11-29-24(32)22-16-9-20-15(10-21(26)33-20)23(16)31(30-22)19-6-5-14(27)8-18(19)28/h5-6,8,10,12-13,16-17,23H,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]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide?

10-chloro-3-(2,4-difluorophenyl)-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide has a molecular weight of 490.02 g/mol, XLogP of 5.96, 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]-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),4,10-triene-5-carboxamide is sourced from PubChem (CID 46892033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).