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

C30H34F4N10O2S2 — CID 123846693

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

N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-[2,2-difluoroethyl(methyl)amino]-2,3-dihydropyridin-2-yl]acetamide (PubChem CID 123846693) has the molecular formula C30H34F4N10O2S2 and a molecular weight of 706.80 g/mol. Its IUPAC name is N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-[2,2-difluoroethyl(methyl)amino]-2,3-dihydropyridin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-[2,2-difluoroethyl(methyl)amino]-2,3-dihydropyridin-2-yl]acetamide
• PubChem CID: 123846693
• Molecular Formula: C30H34F4N10O2S2
• Molecular Weight: 706.80 g/mol
• Exact Mass: 706.22
• IUPAC Name: N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-[2,2-difluoroethyl(methyl)amino]-2,3-dihydropyridin-2-yl]acetamide
• SMILES: CN(CC(F)F)C1=CCC(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5ccc(N6CC(F)(F)C6)cn5)s4)C3)s2)N=C1
• InChI: InChI=1S/C30H34F4N10O2S2/c1-43(14-23(31)32)21-7-5-19(35-12-21)10-24(45)37-28-41-39-26(47-28)17-3-2-4-18(9-17)27-40-42-29(48-27)38-25(46)11-20-6-8-22(13-36-20)44-15-30(33,34)16-44/h6-8,12-13,17-19,23H,2-5,9-11,14-16H2,1H3,(H,37,41,45)(H,38,42,46)
• InChIKey: UHSUBWGMSYSFIF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 141.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.80
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-[2,2-difluoroethyl(methyl)amino]-2,3-dihydropyridin-2-yl]acetamide (CID 123846693) is N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-[2,2-difluoroethyl(methyl)amino]-2,3-dihydropyridin-2-yl]acetamide.

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

The canonical SMILES for N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-[2,2-difluoroethyl(methyl)amino]-2,3-dihydropyridin-2-yl]acetamide is CN(CC(F)F)C1=CCC(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5ccc(N6CC(F)(F)C6)cn5)s4)C3)s2)N=C1.

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

The InChIKey is UHSUBWGMSYSFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4N10O2S2/c1-43(14-23(31)32)21-7-5-19(35-12-21)10-24(45)37-28-41-39-26(47-28)17-3-2-4-18(9-17)27-40-42-29(48-27)38-25(46)11-20-6-8-22(13-36-20)44-15-30(33,34)16-44/h6-8,12-13,17-19,23H,2-5,9-11,14-16H2,1H3,(H,37,41,45)(H,38,42,46).

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

N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-[2,2-difluoroethyl(methyl)amino]-2,3-dihydropyridin-2-yl]acetamide has a molecular weight of 706.80 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[5-[[2-[5-(3,3-difluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-[5-[2,2-difluoroethyl(methyl)amino]-2,3-dihydropyridin-2-yl]acetamide is sourced from PubChem (CID 123846693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).