2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine

C58H53ClFN13OS2 — CID 167048154

About 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine

2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine (PubChem CID 167048154) has the molecular formula C58H53ClFN13OS2 and a molecular weight of 1066.74 g/mol. Its IUPAC name is 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine.

Molecular Properties

• Compound Name: 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine
• PubChem CID: 167048154
• Molecular Formula: C58H53ClFN13OS2
• Molecular Weight: 1066.74 g/mol
• Exact Mass: 1065.36
• IUPAC Name: 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine
• SMILES: Cc1nccc(Sc2ccc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5NC4CC5(CCN4c4nc6ccc(Sc7ccnc8c7OC[C@@H]7C[C@@H](F)CN87)c7ncc4n67)Cc4ccccc4C5N)c4cnc2n34)c1Cl
• InChI: InChI=1S/C58H53ClFN13OS2/c1-32-48(59)41(14-19-62-32)75-43-10-12-45-67-52(39-28-64-54(43)72(39)45)69-21-16-57(17-22-69)25-34-7-3-5-9-38(34)51(57)66-47-27-58(26-33-6-2-4-8-37(33)50(58)61)18-23-70(47)53-40-29-65-55-44(11-13-46(68-53)73(40)55)76-42-15-20-63-56-49(42)74-31-36-24-35(60)30-71(36)56/h2-15,19-20,28-29,35-36,47,50-51,66H,16-18,21-27,30-31,61H2,1H3/t35-,36+,47?,50?,51-,58?/m1/s1
• InChIKey: BFDLRAPXCULOLU-YFLIYWIPSA-N
• XLogP: 10.66
• TPSA: 143.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.74
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine?

The IUPAC name of 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine (CID 167048154) is 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine.

What is the SMILES notation for 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine?

The canonical SMILES for 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine is Cc1nccc(Sc2ccc3nc(N4CCC5(CC4)Cc4ccccc4[C@H]5NC4CC5(CCN4c4nc6ccc(Sc7ccnc8c7OC[C@@H]7C[C@@H](F)CN87)c7ncc4n67)Cc4ccccc4C5N)c4cnc2n34)c1Cl.

What is the InChIKey of 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine?

The InChIKey is BFDLRAPXCULOLU-YFLIYWIPSA-N. The full InChI is InChI=1S/C58H53ClFN13OS2/c1-32-48(59)41(14-19-62-32)75-43-10-12-45-67-52(39-28-64-54(43)72(39)45)69-21-16-57(17-22-69)25-34-7-3-5-9-38(34)51(57)66-47-27-58(26-33-6-2-4-8-37(33)50(58)61)18-23-70(47)53-40-29-65-55-44(11-13-46(68-53)73(40)55)76-42-15-20-63-56-49(42)74-31-36-24-35(60)30-71(36)56/h2-15,19-20,28-29,35-36,47,50-51,66H,16-18,21-27,30-31,61H2,1H3/t35-,36+,47?,50?,51-,58?/m1/s1.

What are the key properties of 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine?

2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine has a molecular weight of 1066.74 g/mol, XLogP of 10.66, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N'-[(1S)-1'-[8-[(3-chloro-2-methyl-4-pyridinyl)sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]-1'-[8-[[(4R,6S)-4-fluoro-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-10-yl]sulfanyl]-2,6,11-triazatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-3-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1,2'-diamine is sourced from PubChem (CID 167048154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).