2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen

C58H77Cl2N9O9S2 — CID 159738678

IUPAC2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen
SMILESC=CCCC(=O)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(Cl)c(OCCC)c3)nc2N2[C@H](C)CC[C@@H]2C)n1.CCCOc1cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(N3[C@H](C)CC[C@@H]3C)n2)ccc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C31H36ClN5O5S.C27H31ClN4O4S.5H2/c1-5-7-10-28(38)34-27-9-8-11-29(35-27)43(40,41)36-31(39)23-15-17-25(33-30(23)37-20(3)12-13-21(37)4)22-14-16-24(32)26(19-22)42-18-6-2;1-4-14-36-24-15-19(10-12-21(24)28)22-13-11-20(27(30-22)32-17(2)8-9-18(32)3)23(33)16-37(34,35)26-7-5-6-25(29)31-26;;;;;/h5,8-9,11,14-17,19-21H,1,6-7,10,12-13,18H2,2-4H3,(H,36,39)(H,34,35,38);5-7,10-13,15,17-18H,4,8-9,14,16H2,1-3H3,(H2,29,31);5*1H/t20-,21+;17-,18+;;;;;
InChIKeyNCDWZLVTIVMERK-VDNZRYECSA-N
MW1179.35 g/mol
LogP12.42
Rot. Bonds21

About 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen (PubChem CID 159738678) has the molecular formula C58H77Cl2N9O9S2 and a molecular weight of 1179.35 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen
PubChem CID159738678
Molecular FormulaC58H77Cl2N9O9S2
Molecular Weight1179.35 g/mol
Exact Mass1177.47
IUPAC Name2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen
SMILESC=CCCC(=O)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(Cl)c(OCCC)c3)nc2N2[C@H](C)CC[C@@H]2C)n1.CCCOc1cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(N3[C@H](C)CC[C@@H]3C)n2)ccc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C31H36ClN5O5S.C27H31ClN4O4S.5H2/c1-5-7-10-28(38)34-27-9-8-11-29(35-27)43(40,41)36-31(39)23-15-17-25(33-30(23)37-20(3)12-13-21(37)4)22-14-16-24(32)26(19-22)42-18-6-2;1-4-14-36-24-15-19(10-12-21(24)28)22-13-11-20(27(30-22)32-17(2)8-9-18(32)3)23(33)16-37(34,35)26-7-5-6-25(29)31-26;;;;;/h5,8-9,11,14-17,19-21H,1,6-7,10,12-13,18H2,2-4H3,(H,36,39)(H,34,35,38);5-7,10-13,15,17-18H,4,8-9,14,16H2,1-3H3,(H2,29,31);5*1H/t20-,21+;17-,18+;;;;;
InChIKeyNCDWZLVTIVMERK-VDNZRYECSA-N
XLogP12.42
TPSA246.07 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.35
LogP ≤ 512.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen with MolForge

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Related Compounds

6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pentanoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
CID 138545858
2-[[(2R)-butan-2-yl]-ethylamino]-6-(4-chloro-3-propoxyphenyl)-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide
CID 131990161
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2S,5S)-2,5-dimethylpyrrolidin-1-yl]-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide;molecular hydrogen
CID 161423726
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]pyridine-3-carboxamide
CID 121252522
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide;molecular hydrogen
CID 159033044
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-[3-fluoro-5-(2-methylpropoxy)phenyl]pyridine-3-carboxamide
CID 121252624
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(4-ethoxypiperidin-1-yl)-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide;molecular hydrogen
CID 160560665
6-amino-N-[(2R)-7-(4-chloro-3-propoxyphenyl)-1,2-diethyl-2H-1,8-naphthyridin-4-yl]pyridine-2-sulfonamide
CID 131990122
6-(4-chloro-3-propoxyphenyl)-N-pyridin-2-ylsulfonyl-2-(2,4,6-trimethylphenoxy)pyridine-3-carboxamide
CID 131989372
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[3-(2-methylpropoxy)phenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175514668
N-[(6-amino-2-pyridinyl)sulfonyl]-6-[4-(difluoromethoxy)-3-methylphenyl]-2-(2,2,3-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 175514761
N-[(6-amino-2-pyridinyl)sulfonyl]-2-(3-tert-butylpyrrolidin-1-yl)-6-(6-propan-2-yloxy-3-pyridinyl)pyridine-3-carboxamide;molecular hydrogen
CID 167607513

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen?
The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen (CID 159738678) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen.
What is the SMILES notation for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen?
The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen is C=CCCC(=O)Nc1cccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(Cl)c(OCCC)c3)nc2N2[C@H](C)CC[C@@H]2C)n1.CCCOc1cc(-c2ccc(C(=O)CS(=O)(=O)c3cccc(N)n3)c(N3[C@H](C)CC[C@@H]3C)n2)ccc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen?
The InChIKey is NCDWZLVTIVMERK-VDNZRYECSA-N. The full InChI is InChI=1S/C31H36ClN5O5S.C27H31ClN4O4S.5H2/c1-5-7-10-28(38)34-27-9-8-11-29(35-27)43(40,41)36-31(39)23-15-17-25(33-30(23)37-20(3)12-13-21(37)4)22-14-16-24(32)26(19-22)42-18-6-2;1-4-14-36-24-15-19(10-12-21(24)28)22-13-11-20(27(30-22)32-17(2)8-9-18(32)3)23(33)16-37(34,35)26-7-5-6-25(29)31-26;;;;;/h5,8-9,11,14-17,19-21H,1,6-7,10,12-13,18H2,2-4H3,(H,36,39)(H,34,35,38);5-7,10-13,15,17-18H,4,8-9,14,16H2,1-3H3,(H2,29,31);5*1H/t20-,21+;17-,18+;;;;;.
What are the key properties of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen?
2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen has a molecular weight of 1179.35 g/mol, XLogP of 12.42, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-3-pyridinyl]ethanone;6-(4-chloro-3-propoxyphenyl)-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[[6-(pent-4-enoylamino)-2-pyridinyl]sulfonyl]pyridine-3-carboxamide;molecular hydrogen is sourced from PubChem (CID 159738678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).