N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide

C34H36F4N4O4S — CID 149231303

About N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide

N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide (PubChem CID 149231303) has the molecular formula C34H36F4N4O4S and a molecular weight of 672.75 g/mol. Its IUPAC name is N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide
• PubChem CID: 149231303
• Molecular Formula: C34H36F4N4O4S
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.24
• IUPAC Name: N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide
• SMILES: O=C(N[C@H](C(=O)Cc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)C1CC1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1)C1CC1
• InChI: InChI=1S/C34H36F4N4O4S/c35-24-5-3-20(4-6-24)32(22-13-25(36)16-26(37)14-22)33(41-34(44)21-1-2-21)31(43)15-23-17-40-19-30(38)29(23)10-7-27-18-39-11-12-42(27)47(45,46)28-8-9-28/h3-6,13-14,16-17,19,21,27-28,32-33,39H,1-2,7-12,15,18H2,(H,41,44)/t27-,32?,33+/m0/s1
• InChIKey: XKISQCRQMCCKDD-ATPTUWPCSA-N
• XLogP: 4.18
• TPSA: 108.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide (CID 149231303) is N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide is O=C(N[C@H](C(=O)Cc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)C1CC1)C(c1ccc(F)cc1)c1cc(F)cc(F)c1)C1CC1.

What is the InChIKey of N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide?

The InChIKey is XKISQCRQMCCKDD-ATPTUWPCSA-N. The full InChI is InChI=1S/C34H36F4N4O4S/c35-24-5-3-20(4-6-24)32(22-13-25(36)16-26(37)14-22)33(41-34(44)21-1-2-21)31(43)15-23-17-40-19-30(38)29(23)10-7-27-18-39-11-12-42(27)47(45,46)28-8-9-28/h3-6,13-14,16-17,19,21,27-28,32-33,39H,1-2,7-12,15,18H2,(H,41,44)/t27-,32?,33+/m0/s1.

What are the key properties of N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide?

N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 672.75 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-4-[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 149231303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).