2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C54H56F2N20O4S4 — CID 123361553

About 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123361553) has the molecular formula C54H56F2N20O4S4 and a molecular weight of 1215.44 g/mol. Its IUPAC name is 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 123361553
• Molecular Formula: C54H56F2N20O4S4
• Molecular Weight: 1215.44 g/mol
• Exact Mass: 1214.36
• IUPAC Name: 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: Nc1ccc(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5ccc(NC6C(F)CN6c6ccnc(CC(=O)Nc7nnc(C8CCCC(c9nnc(NC(=O)Cc%10cc(N%11CC(F)C%11)ccn%10)s9)C8)s7)c6)cn5)s4)C3)s2)nc1
• InChI: InChI=1S/C54H56F2N20O4S4/c55-32-25-75(26-32)39-11-13-58-37(17-39)21-44(79)65-53-73-69-49(83-53)30-5-2-6-31(16-30)50-70-74-54(84-50)66-45(80)22-38-18-40(12-14-59-38)76-27-41(56)46(76)62-36-10-9-35(61-24-36)20-43(78)64-52-72-68-48(82-52)29-4-1-3-28(15-29)47-67-71-51(81-47)63-42(77)19-34-8-7-33(57)23-60-34/h7-14,17-18,23-24,28-32,41,46,62H,1-6,15-16,19-22,25-27,57H2,(H,63,71,77)(H,64,72,78)(H,65,73,79)(H,66,74,80)
• InChIKey: FDHOJLPLKFQRDD-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 315.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1215.44
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123361553) is 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is Nc1ccc(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5ccc(NC6C(F)CN6c6ccnc(CC(=O)Nc7nnc(C8CCCC(c9nnc(NC(=O)Cc%10cc(N%11CC(F)C%11)ccn%10)s9)C8)s7)c6)cn5)s4)C3)s2)nc1.

What is the InChIKey of 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is FDHOJLPLKFQRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F2N20O4S4/c55-32-25-75(26-32)39-11-13-58-37(17-39)21-44(79)65-53-73-69-49(83-53)30-5-2-6-31(16-30)50-70-74-54(84-50)66-45(80)22-38-18-40(12-14-59-38)76-27-41(56)46(76)62-36-10-9-35(61-24-36)20-43(78)64-52-72-68-48(82-52)29-4-1-3-28(15-29)47-67-71-51(81-47)63-42(77)19-34-8-7-33(57)23-60-34/h7-14,17-18,23-24,28-32,41,46,62H,1-6,15-16,19-22,25-27,57H2,(H,63,71,77)(H,64,72,78)(H,65,73,79)(H,66,74,80).

What are the key properties of 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?

2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 1215.44 g/mol, XLogP of 7.62, 20 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-amino-2-pyridinyl)-N-[5-[3-[5-[[2-[5-[[3-fluoro-1-[2-[2-[[5-[3-[5-[[2-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]azetidin-2-yl]amino]-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123361553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).