(2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C42H44F4N6O6S — CID 15955616

About (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 15955616) has the molecular formula C42H44F4N6O6S and a molecular weight of 836.91 g/mol. Its IUPAC name is (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 15955616
• Molecular Formula: C42H44F4N6O6S
• Molecular Weight: 836.91 g/mol
• Exact Mass: 836.30
• IUPAC Name: (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3csc(-c4ccc(F)cc4)n3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1
• InChI: InChI=1S/C42H44F4N6O6S/c1-25-12-13-47-18-33(25)37-11-10-31(58-37)17-27(39(55)50-38-32-4-2-3-5-36(32)57-22-35(38)54)16-30(53)20-52-15-14-51(21-34(52)40(56)48-24-42(44,45)46)19-29-23-59-41(49-29)26-6-8-28(43)9-7-26/h2-13,18,23,27,30,34-35,38,53-54H,14-17,19-22,24H2,1H3,(H,48,56)(H,50,55)/t27-,30-,34-,35+,38-/m0/s1
• InChIKey: QHMRYQPPHBYFRG-CDBJLFHKSA-N
• XLogP: 5.30
• TPSA: 153.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.91
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 15955616) is (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3csc(-c4ccc(F)cc4)n3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)o1.

What is the InChIKey of (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is QHMRYQPPHBYFRG-CDBJLFHKSA-N. The full InChI is InChI=1S/C42H44F4N6O6S/c1-25-12-13-47-18-33(25)37-11-10-31(58-37)17-27(39(55)50-38-32-4-2-3-5-36(32)57-22-35(38)54)16-30(53)20-52-15-14-51(21-34(52)40(56)48-24-42(44,45)46)19-29-23-59-41(49-29)26-6-8-28(43)9-7-26/h2-13,18,23,27,30,34-35,38,53-54H,14-17,19-22,24H2,1H3,(H,48,56)(H,50,55)/t27-,30-,34-,35+,38-/m0/s1.

What are the key properties of (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 836.91 g/mol, XLogP of 5.30, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-1-[(2S,4S)-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-4-[[5-(4-methyl-3-pyridinyl)furan-2-yl]methyl]-5-oxopentyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 15955616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).