2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C30H30F4N10O2S2 — CID 90163406

About 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90163406) has the molecular formula C30H30F4N10O2S2 and a molecular weight of 702.76 g/mol. Its IUPAC name is 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 90163406
• Molecular Formula: C30H30F4N10O2S2
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.19
• IUPAC Name: 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: O=C(Cc1ccc(N2CC(F)(F)C2)nc1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)nc4)s3)C2)s1
• InChI: InChI=1S/C30H30F4N10O2S2/c31-29(32)13-43(14-29)21-6-4-17(11-35-21)8-23(45)37-27-41-39-25(47-27)19-2-1-3-20(10-19)26-40-42-28(48-26)38-24(46)9-18-5-7-22(36-12-18)44-15-30(33,34)16-44/h4-7,11-12,19-20H,1-3,8-10,13-16H2,(H,37,41,45)(H,38,42,46)/t19-,20-/m0/s1
• InChIKey: ONHNLVRPGRWIHC-PMACEKPBSA-N
• XLogP: 4.89
• TPSA: 142.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90163406) is 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccc(N2CC(F)(F)C2)nc1)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ccc(N5CC(F)(F)C5)nc4)s3)C2)s1.

What is the InChIKey of 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is ONHNLVRPGRWIHC-PMACEKPBSA-N. The full InChI is InChI=1S/C30H30F4N10O2S2/c31-29(32)13-43(14-29)21-6-4-17(11-35-21)8-23(45)37-27-41-39-25(47-27)19-2-1-3-20(10-19)26-40-42-28(48-26)38-24(46)9-18-5-7-22(36-12-18)44-15-30(33,34)16-44/h4-7,11-12,19-20H,1-3,8-10,13-16H2,(H,37,41,45)(H,38,42,46)/t19-,20-/m0/s1.

What are the key properties of 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 702.76 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[6-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90163406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).