(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

C33H32ClF4N5O3S — CID 140721255

IUPAC(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
SMILESC[C@H]1CNC[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C33H32ClF4N5O3S/c1-19-15-40-16-25(43(19)47(45,46)30-5-3-2-4-27(30)34)10-11-26-28(38)17-41-18-29(26)42-33(44)32(39)31(20-6-8-22(35)9-7-20)21-12-23(36)14-24(37)13-21/h2-9,12-14,17-19,25,31-32,40H,10-11,15-16,39H2,1H3,(H,42,44)/t19-,25-,31?,32-/m0/s1
InChIKeyIPTNTWBYMQCUSH-DUHUZSFZSA-N
MW690.16 g/mol
LogP5.37
Rot. Bonds10

About (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

(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 (PubChem CID 140721255) has the molecular formula C33H32ClF4N5O3S and a molecular weight of 690.16 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140721255
Molecular FormulaC33H32ClF4N5O3S
Molecular Weight690.16 g/mol
Exact Mass689.19
IUPAC Name(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
SMILESC[C@H]1CNC[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C33H32ClF4N5O3S/c1-19-15-40-16-25(43(19)47(45,46)30-5-3-2-4-27(30)34)10-11-26-28(38)17-41-18-29(26)42-33(44)32(39)31(20-6-8-22(35)9-7-20)21-12-23(36)14-24(37)13-21/h2-9,12-14,17-19,25,31-32,40H,10-11,15-16,39H2,1H3,(H,42,44)/t19-,25-,31?,32-/m0/s1
InChIKeyIPTNTWBYMQCUSH-DUHUZSFZSA-N
XLogP5.37
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.16
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
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
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
(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
(2S)-2-amino-N-[2-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3,3-bis(3-fluorophenyl)propanamide
CID 121377930
methyl N-[1-(3,5-difluorophenyl)-3-[[5-fluoro-4-[3-[1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]propyl]-3-pyridinyl]amino]-1-(4-fluorophenyl)-3-oxopropan-2-yl]carbamate
CID 123752922
(2S)-2-amino-N-[2-[2-[(2S,6S)-6-cyclopropyl-1-methylsulfonylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 140721219
N-[4-[2-[(2S,6S)-1-(benzenesulfonyl)-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-4-methylpentanamide
CID 144786077
2-amino-N-[4-[3-[1-(benzenesulfonyl)-6-methylpiperazin-2-yl]propyl]-5-fluoro-3-pyridinyl]-3-(4-chlorophenyl)-3-(oxan-4-yl)propanamide
CID 123294452
(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
(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
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[2-[3-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]propyl]-3-fluorophenyl]-3-(3-fluorophenyl)propanamide
CID 154927761

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CNC[C@H](CCc2c(F)cncc2NC(=O)[C@@H](N)C(c2ccc(F)cc2)c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of (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?
The InChIKey is IPTNTWBYMQCUSH-DUHUZSFZSA-N. The full InChI is InChI=1S/C33H32ClF4N5O3S/c1-19-15-40-16-25(43(19)47(45,46)30-5-3-2-4-27(30)34)10-11-26-28(38)17-41-18-29(26)42-33(44)32(39)31(20-6-8-22(35)9-7-20)21-12-23(36)14-24(37)13-21/h2-9,12-14,17-19,25,31-32,40H,10-11,15-16,39H2,1H3,(H,42,44)/t19-,25-,31?,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 690.16 g/mol, XLogP of 5.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140721255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).