(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid

C62H58F4N8O9S2 — CID 159250803

IUPAC(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)cc1.COc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NS(C)(=O)=O)cc23)cc1.CS(=O)(=O)Nc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C31H28F2N4O4S.C20H18F2N2O.C11H12N2O4S/c1-41-25-8-5-20(6-9-25)26-4-3-11-34-31(26)29(14-19-12-22(32)16-23(33)13-19)36-30(38)15-21-18-35-28-10-7-24(17-27(21)28)37-42(2,39)40;1-25-17-6-4-14(5-7-17)18-3-2-8-24-20(18)19(23)11-13-9-15(21)12-16(22)10-13;1-18(16,17)13-8-2-3-10-9(5-8)7(6-12-10)4-11(14)15/h3-13,16-18,29,35,37H,14-15H2,1-2H3,(H,36,38);2-10,12,19H,11,23H2,1H3;2-3,5-6,12-13H,4H2,1H3,(H,14,15)/t29-;19-;/m00./s1
InChIKeyKVGSTYLNWISNLE-JZZPWBSASA-N
MW1199.32 g/mol
LogP10.98
Rot. Bonds19

About (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid

(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid (PubChem CID 159250803) has the molecular formula C62H58F4N8O9S2 and a molecular weight of 1199.32 g/mol. Its IUPAC name is (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
PubChem CID159250803
Molecular FormulaC62H58F4N8O9S2
Molecular Weight1199.32 g/mol
Exact Mass1198.37
IUPAC Name(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)cc1.COc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NS(C)(=O)=O)cc23)cc1.CS(=O)(=O)Nc1ccc2[nH]cc(CC(=O)O)c2c1
InChIInChI=1S/C31H28F2N4O4S.C20H18F2N2O.C11H12N2O4S/c1-41-25-8-5-20(6-9-25)26-4-3-11-34-31(26)29(14-19-12-22(32)16-23(33)13-19)36-30(38)15-21-18-35-28-10-7-24(17-27(21)28)37-42(2,39)40;1-25-17-6-4-14(5-7-17)18-3-2-8-24-20(18)19(23)11-13-9-15(21)12-16(22)10-13;1-18(16,17)13-8-2-3-10-9(5-8)7(6-12-10)4-11(14)15/h3-13,16-18,29,35,37H,14-15H2,1-2H3,(H,36,38);2-10,12,19H,11,23H2,1H3;2-3,5-6,12-13H,4H2,1H3,(H,14,15)/t29-;19-;/m00./s1
InChIKeyKVGSTYLNWISNLE-JZZPWBSASA-N
XLogP10.98
TPSA260.58 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.32
LogP ≤ 510.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid with MolForge

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Related Compounds

N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 53385013
2-(1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 53385104
2-(1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 53385147
4-[(8S,14S,17S,20S,22S,26S,29S,32R,35S)-22-amino-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.2.2.08,12.020,24]hexatetraconta-1(45),42(46),43-trien-17-yl]butanoic acid
CID 166611902
2-(2-methyl-1H-indol-3-yl)-N-[3-(4-phenoxyphenyl)-4-(pyridin-3-ylamino)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 53385106
N-[3-(3-fluoro-4-methoxyphenyl)-4-(pyridin-3-ylamino)phenyl]-2-(2-methyl-1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 53385125
2-(2-methyl-1H-indol-3-yl)-N-[4-(pyridin-3-ylamino)-3-[4-(trifluoromethoxy)phenyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 53385223
N-[3-(3-fluoro-4-methoxyphenyl)-4-[methyl(pyridin-3-yl)amino]phenyl]-2-(1H-indol-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 53385263
(2S)-N-[4-[bis[4-[[(2S)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779526
(2R)-N-[4-[bis[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanoyl]amino]phenyl]methyl]phenyl]-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-3-pyridin-4-ylpropanamide;2,2,2-trifluoroacetic acid
CID 20779528
(S)-N-(2-(3,5-difluorophenyl)-1-(3-(4-methoxyphenyl)pyridin-2-yl)ethyl)-2-(5-(methylsulfonamido)-1H-indol-3-yl)acetamide
CID 71204332
N-[2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide
CID 78035707

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid?
The IUPAC name of (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid (CID 159250803) is (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid?
The canonical SMILES for (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid is COc1ccc(-c2cccnc2[C@@H](N)Cc2cc(F)cc(F)c2)cc1.COc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(NS(C)(=O)=O)cc23)cc1.CS(=O)(=O)Nc1ccc2[nH]cc(CC(=O)O)c2c1.
What is the InChIKey of (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid?
The InChIKey is KVGSTYLNWISNLE-JZZPWBSASA-N. The full InChI is InChI=1S/C31H28F2N4O4S.C20H18F2N2O.C11H12N2O4S/c1-41-25-8-5-20(6-9-25)26-4-3-11-34-31(26)29(14-19-12-22(32)16-23(33)13-19)36-30(38)15-21-18-35-28-10-7-24(17-27(21)28)37-42(2,39)40;1-25-17-6-4-14(5-7-17)18-3-2-8-24-20(18)19(23)11-13-9-15(21)12-16(22)10-13;1-18(16,17)13-8-2-3-10-9(5-8)7(6-12-10)4-11(14)15/h3-13,16-18,29,35,37H,14-15H2,1-2H3,(H,36,38);2-10,12,19H,11,23H2,1H3;2-3,5-6,12-13H,4H2,1H3,(H,14,15)/t29-;19-;/m00./s1.
What are the key properties of (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid?
(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid has a molecular weight of 1199.32 g/mol, XLogP of 10.98, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethanamine;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-2-[5-(methanesulfonamido)-1H-indol-3-yl]acetamide;2-[5-(methanesulfonamido)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 159250803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).