(4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one

C31H33F4N3O3S — CID 159135049

IUPAC(4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one
SMILESO=C(Cc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)CC1CC1)C[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C31H33F4N3O3S/c32-24-5-3-21(4-6-24)30(22-11-25(33)14-26(34)12-22)15-28(39)13-23-16-37-18-31(35)29(23)8-7-27-17-36-9-10-38(27)42(40,41)19-20-1-2-20/h3-6,11-12,14,16,18,20,27,30,36H,1-2,7-10,13,15,17,19H2/t27-,30-/m0/s1
InChIKeyKHJPVWGBNYKGLC-FIBWVYCGSA-N
MW603.68 g/mol
LogP4.92
Rot. Bonds12

About (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one

(4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one (PubChem CID 159135049) has the molecular formula C31H33F4N3O3S and a molecular weight of 603.68 g/mol. Its IUPAC name is (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name(4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one
PubChem CID159135049
Molecular FormulaC31H33F4N3O3S
Molecular Weight603.68 g/mol
Exact Mass603.22
IUPAC Name(4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one
SMILESO=C(Cc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)CC1CC1)C[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C31H33F4N3O3S/c32-24-5-3-21(4-6-24)30(22-11-25(33)14-26(34)12-22)15-28(39)13-23-16-37-18-31(35)29(23)8-7-27-17-36-9-10-38(27)42(40,41)19-20-1-2-20/h3-6,11-12,14,16,18,20,27,30,36H,1-2,7-10,13,15,17,19H2/t27-,30-/m0/s1
InChIKeyKHJPVWGBNYKGLC-FIBWVYCGSA-N
XLogP4.92
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.68
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide
CID 154927213
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
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-N-[5-fluoro-4-[2-[(2S)-1-pyrrolidin-1-ylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]propanamide
CID 121377922
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[2-[(2R)-1-methylsulfonylpiperazin-2-yl]ethyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 121388535
methyl N-[(2S,3S)-1-[[4-[2-[(2S)-1-cyclopropylsulfonylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]amino]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)-1-oxopropan-2-yl]carbamate
CID 144785857
(2S,3S)-2-amino-N-[4-[2-[(2S)-1-(cyclopropylmethylsulfinyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3-fluoro-5-methylphenyl)-3-(4-fluorophenyl)propanamide;ethane;formaldehyde
CID 144781641
2-amino-N-[4-[3-[1-[(6-amino-3-pyridinyl)sulfonyl]piperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 123541305
(3S,4S)-3-amino-1-[4-[2-[(2S,6S)-1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one
CID 147524804
3-cyclohexyl-3-(4-fluorophenyl)-N-[3-fluoro-2-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]phenyl]propanamide
CID 138547286
3-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethyloxan-4-yl]-N-[5-fluoro-4-[2-(1-propylsulfonylpiperazin-2-yl)ethyl]-3-pyridinyl]propanamide
CID 138546979
N-[2-[3-[1-(benzenesulfonyl)piperazin-2-yl]propyl]-3-fluorophenyl]-3,3-bis(4-fluorophenyl)propanamide
CID 123995733
methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate
CID 158295238

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one?
The IUPAC name of (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one (CID 159135049) is (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one.
What is the SMILES notation for (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one?
The canonical SMILES for (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one is O=C(Cc1cncc(F)c1CC[C@H]1CNCCN1S(=O)(=O)CC1CC1)C[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one?
The InChIKey is KHJPVWGBNYKGLC-FIBWVYCGSA-N. The full InChI is InChI=1S/C31H33F4N3O3S/c32-24-5-3-21(4-6-24)30(22-11-25(33)14-26(34)12-22)15-28(39)13-23-16-37-18-31(35)29(23)8-7-27-17-36-9-10-38(27)42(40,41)19-20-1-2-20/h3-6,11-12,14,16,18,20,27,30,36H,1-2,7-10,13,15,17,19H2/t27-,30-/m0/s1.
What are the key properties of (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one?
(4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one has a molecular weight of 603.68 g/mol, XLogP of 4.92, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-[2-[(2S)-1-(cyclopropylmethylsulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)butan-2-one is sourced from PubChem (CID 159135049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).