5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C50H58F2N10O4 — CID 176964528

About 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 176964528) has the molecular formula C50H58F2N10O4 and a molecular weight of 901.08 g/mol. Its IUPAC name is 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
• PubChem CID: 176964528
• Molecular Formula: C50H58F2N10O4
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.46
• IUPAC Name: 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCN([C@H]3CC[C@@H](C4=Cc5ccc(CNC(=O)c6ccc(N7CCN(C8CCC(C9=Cc%10cccc(F)c%10C(O)N9)C8)CC7)cn6)c(F)c5C(O)N4)C3)CC2)cn1
• InChI: InChI=1S/C50H58F2N10O4/c1-53-47(63)40-13-11-37(28-54-40)61-19-15-60(16-20-61)36-10-8-31(24-36)43-26-33-5-6-34(46(52)45(33)50(66)58-43)27-56-48(64)41-14-12-38(29-55-41)62-21-17-59(18-22-62)35-9-7-30(23-35)42-25-32-3-2-4-39(51)44(32)49(65)57-42/h2-6,11-14,25-26,28-31,35-36,49-50,57-58,65-66H,7-10,15-24,27H2,1H3,(H,53,63)(H,56,64)/t30?,31-,35?,36+,49?,50?/m1/s1
• InChIKey: PNQXDNOWULUWOU-OKJWNEIESA-N
• XLogP: 4.90
• TPSA: 161.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 176964528) is 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN([C@H]3CC[C@@H](C4=Cc5ccc(CNC(=O)c6ccc(N7CCN(C8CCC(C9=Cc%10cccc(F)c%10C(O)N9)C8)CC7)cn6)c(F)c5C(O)N4)C3)CC2)cn1.

What is the InChIKey of 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

The InChIKey is PNQXDNOWULUWOU-OKJWNEIESA-N. The full InChI is InChI=1S/C50H58F2N10O4/c1-53-47(63)40-13-11-37(28-54-40)61-19-15-60(16-20-61)36-10-8-31(24-36)43-26-33-5-6-34(46(52)45(33)50(66)58-43)27-56-48(64)41-14-12-38(29-55-41)62-21-17-59(18-22-62)35-9-7-30(23-35)42-25-32-3-2-4-39(51)44(32)49(65)57-42/h2-6,11-14,25-26,28-31,35-36,49-50,57-58,65-66H,7-10,15-24,27H2,1H3,(H,53,63)(H,56,64)/t30?,31-,35?,36+,49?,50?/m1/s1.

What are the key properties of 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?

5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 901.08 g/mol, XLogP of 4.90, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(1S,3R)-3-[8-fluoro-7-[[[5-[4-[3-(8-fluoro-1-hydroxy-1,2-dihydroisoquinolin-3-yl)cyclopentyl]piperazin-1-yl]pyridine-2-carbonyl]amino]methyl]-1-hydroxy-1,2-dihydroisoquinolin-3-yl]cyclopentyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176964528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).