(3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one

C34H33ClF3N3O2S — CID 148933568

About (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one

(3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one (PubChem CID 148933568) has the molecular formula C34H33ClF3N3O2S and a molecular weight of 640.17 g/mol. Its IUPAC name is (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one
• PubChem CID: 148933568
• Molecular Formula: C34H33ClF3N3O2S
• Molecular Weight: 640.17 g/mol
• Exact Mass: 639.19
• IUPAC Name: (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one
• SMILES: N[C@H](C(=O)Cc1cncc(F)c1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C34H33ClF3N3O2S/c35-24-5-12-29(13-6-24)44-20-28-18-41-17-27(43-28)11-14-30-23(16-40-19-31(30)38)15-32(42)34(39)33(21-1-7-25(36)8-2-21)22-3-9-26(37)10-4-22/h1-10,12-13,16,19,27-28,33-34,41H,11,14-15,17-18,20,39H2/t27-,28+,34-/m1/s1
• InChIKey: PMKMVYWVBZOKGY-NKGGCWJSSA-N
• XLogP: 6.51
• TPSA: 77.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.17
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one?

The IUPAC name of (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one (CID 148933568) is (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one.

What is the SMILES notation for (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one?

The canonical SMILES for (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one is N[C@H](C(=O)Cc1cncc(F)c1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1)C(c1ccc(F)cc1)c1ccc(F)cc1.

What is the InChIKey of (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one?

The InChIKey is PMKMVYWVBZOKGY-NKGGCWJSSA-N. The full InChI is InChI=1S/C34H33ClF3N3O2S/c35-24-5-12-29(13-6-24)44-20-28-18-41-17-27(43-28)11-14-30-23(16-40-19-31(30)38)15-32(42)34(39)33(21-1-7-25(36)8-2-21)22-3-9-26(37)10-4-22/h1-10,12-13,16,19,27-28,33-34,41H,11,14-15,17-18,20,39H2/t27-,28+,34-/m1/s1.

What are the key properties of (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one?

(3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one has a molecular weight of 640.17 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-1-[4-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 148933568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).