(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C39H45F4N7O5 — CID 20599002

About (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 20599002) has the molecular formula C39H45F4N7O5 and a molecular weight of 767.83 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• PubChem CID: 20599002
• Molecular Formula: C39H45F4N7O5
• Molecular Weight: 767.83 g/mol
• Exact Mass: 767.34
• IUPAC Name: (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
• SMILES: CC(C)(c1cc(-c2cncc(F)c2)n[nH]1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1
• InChI: InChI=1S/C39H45F4N7O5/c1-38(2,34-17-30(47-48-34)26-15-27(40)19-44-18-26)50-13-12-49(31(21-50)37(54)45-23-39(41,42)43)20-28(51)16-25(14-24-8-4-3-5-9-24)36(53)46-35-29-10-6-7-11-33(29)55-22-32(35)52/h3-11,15,17-19,25,28,31-32,35,51-52H,12-14,16,20-23H2,1-2H3,(H,45,54)(H,46,53)(H,47,48)/t25-,28+,31+,32-,35+/m1/s1
• InChIKey: RPWYMBVPNNIMKZ-IWZSICTPSA-N
• XLogP: 3.73
• TPSA: 155.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.83
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 20599002) is (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is CC(C)(c1cc(-c2cncc(F)c2)n[nH]1)N1CCN(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3OC[C@H]2O)[C@H](C(=O)NCC(F)(F)F)C1.

What is the InChIKey of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

The InChIKey is RPWYMBVPNNIMKZ-IWZSICTPSA-N. The full InChI is InChI=1S/C39H45F4N7O5/c1-38(2,34-17-30(47-48-34)26-15-27(40)19-44-18-26)50-13-12-49(31(21-50)37(54)45-23-39(41,42)43)20-28(51)16-25(14-24-8-4-3-5-9-24)36(53)46-35-29-10-6-7-11-33(29)55-22-32(35)52/h3-11,15,17-19,25,28,31-32,35,51-52H,12-14,16,20-23H2,1-2H3,(H,45,54)(H,46,53)(H,47,48)/t25-,28+,31+,32-,35+/m1/s1.

What are the key properties of (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?

(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 767.83 g/mol, XLogP of 3.73, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(3S,4S)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]amino]-5-oxopentyl]-4-[2-[3-(5-fluoro-3-pyridinyl)-1H-pyrazol-5-yl]propan-2-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 20599002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).