[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone

C26H24ClF2N5OS — CID 168814130

About [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone

[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 168814130) has the molecular formula C26H24ClF2N5OS and a molecular weight of 528.03 g/mol. Its IUPAC name is [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone
• PubChem CID: 168814130
• Molecular Formula: C26H24ClF2N5OS
• Molecular Weight: 528.03 g/mol
• Exact Mass: 527.14
• IUPAC Name: [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone
• SMILES: Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N1CCC(F)(F)CC1)C3
• InChI: InChI=1S/C26H24ClF2N5OS/c1-14-31-32-24-25(6-7-25)30-21(16-4-2-3-5-18(16)27)20-17-12-15(13-19(17)36-23(20)34(14)24)22(35)33-10-8-26(28,29)9-11-33/h2-5,15H,6-13H2,1H3/t15-/m0/s1
• InChIKey: UGBYLHJYFIGZIK-HNNXBMFYSA-N
• XLogP: 5.10
• TPSA: 63.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone?

The IUPAC name of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 168814130) is [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone.

What is the SMILES notation for [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone?

The canonical SMILES for [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone is Cc1nnc2n1-c1sc3c(c1C(c1ccccc1Cl)=NC21CC1)C[C@H](C(=O)N1CCC(F)(F)CC1)C3.

What is the InChIKey of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone?

The InChIKey is UGBYLHJYFIGZIK-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24ClF2N5OS/c1-14-31-32-24-25(6-7-25)30-21(16-4-2-3-5-18(16)27)20-17-12-15(13-19(17)36-23(20)34(14)24)22(35)33-10-8-26(28,29)9-11-33/h2-5,15H,6-13H2,1H3/t15-/m0/s1.

What are the key properties of [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone?

[(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 528.03 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S)-9-(2-chlorophenyl)-3-methylspiro[16-thia-2,4,5,8-tetrazatetracyclo[8.6.0.02,6.011,15]hexadeca-1(10),3,5,8,11(15)-pentaene-7,1'-cyclopropane]-13-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 168814130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).