(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

C34H33ClF4N4O3S — CID 147524804

IUPAC(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
SMILESC[C@H]1CNC[C@H](CCc2c(F)cncc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C34H33ClF4N4O3S/c1-20-16-41-18-27(43(20)47(45,46)32-5-3-2-4-29(32)35)10-11-28-23(17-42-19-30(28)39)14-31(44)34(40)33(21-6-8-24(36)9-7-21)22-12-25(37)15-26(38)13-22/h2-9,12-13,15,17,19-20,27,33-34,41H,10-11,14,16,18,40H2,1H3/t20-,27-,33?,34+/m0/s1
InChIKeyFLWJGVCHCZCBGN-IRYKGALVSA-N
MW689.18 g/mol
LogP5.55
Rot. Bonds11

About (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

(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 (PubChem CID 147524804) has the molecular formula C34H33ClF4N4O3S and a molecular weight of 689.18 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID147524804
Molecular FormulaC34H33ClF4N4O3S
Molecular Weight689.18 g/mol
Exact Mass688.19
IUPAC Name(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
SMILESC[C@H]1CNC[C@H](CCc2c(F)cncc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C34H33ClF4N4O3S/c1-20-16-41-18-27(43(20)47(45,46)32-5-3-2-4-29(32)35)10-11-28-23(17-42-19-30(28)39)14-31(44)34(40)33(21-6-8-24(36)9-7-21)22-12-25(37)15-26(38)13-22/h2-9,12-13,15,17,19-20,27,33-34,41H,10-11,14,16,18,40H2,1H3/t20-,27-,33?,34+/m0/s1
InChIKeyFLWJGVCHCZCBGN-IRYKGALVSA-N
XLogP5.55
TPSA105.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.18
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(2S)-2-amino-N-[4-[2-[(2S,6S)-1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 140721255
(3S,4S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(4-chlorophenyl)-4-(5-fluoro-3-pyridinyl)butan-2-one
CID 158605254
(3S,4S)-3-amino-4-(3,5-difluorophenyl)-1-[3-fluoro-2-[2-[(2S,6R)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-4-(4-fluorophenyl)butan-2-one
CID 146748569
N-[2-[2-[1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)-2-(methoxymethylamino)propanamide
CID 123495537
(3S)-3-amino-1-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4,4-bis(3-fluorophenyl)butan-2-one
CID 160771758
(3S)-3-amino-1-[3-fluoro-2-[2-[(2S,6S)-6-methyl-1-methylsulfonylpiperazin-2-yl]ethyl]phenyl]-4,4-bis(3-fluorophenyl)butan-2-one
CID 159610394
2-amino-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-3-(4-fluorophenyl)propanamide
CID 123737433
(3S,4S)-3-amino-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-(6-methoxy-3-pyridinyl)butan-2-one
CID 146802527
(3S)-3-amino-1-[5-fluoro-4-[2-[(2R,6S)-6-(hydroxymethyl)morpholin-2-yl]ethyl]-3-pyridinyl]-4,4-bis(4-fluorophenyl)butan-2-one
CID 159480599
methyl N-[(1S,2S)-1-(3,5-difluorophenyl)-4-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 161131173
methyl N-[(1S,2S)-4-[2-[2-[(2S,6R)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-1-(3,5-difluorophenyl)-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
CID 149412737
(3S,4R)-3-amino-1-[2-[2-[(2S,6R)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-4-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-(4-fluorophenyl)butan-2-one
CID 153129224

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CNC[C@H](CCc2c(F)cncc2CC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is FLWJGVCHCZCBGN-IRYKGALVSA-N. The full InChI is InChI=1S/C34H33ClF4N4O3S/c1-20-16-41-18-27(43(20)47(45,46)32-5-3-2-4-29(32)35)10-11-28-23(17-42-19-30(28)39)14-31(44)34(40)33(21-6-8-24(36)9-7-21)22-12-25(37)15-26(38)13-22/h2-9,12-13,15,17,19-20,27,33-34,41H,10-11,14,16,18,40H2,1H3/t20-,27-,33?,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 689.18 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 147524804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).