1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen

C36H47N5O4S — CID 161045992

IUPAC1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C3=CCN(C(=O)Cc4ccccc4)CC3)cc2C(=O)CS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.[H][H]
InChIInChI=1S/C36H45N5O4S.H2/c1-24-21-36(5,6)41(22-24)34-28(29(42)23-46(44,45)31-14-10-13-30(37)38-31)20-27(33(39-34)35(2,3)4)26-15-17-40(18-16-26)32(43)19-25-11-8-7-9-12-25;/h7-15,20,24H,16-19,21-23H2,1-6H3,(H2,37,38);1H/t24-;/m0./s1
InChIKeyUBMVLMNNRASXSH-JIDHJSLPSA-N
MW645.87 g/mol
LogP5.74
Rot. Bonds8

About 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen

1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen (PubChem CID 161045992) has the molecular formula C36H47N5O4S and a molecular weight of 645.87 g/mol. Its IUPAC name is 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen
PubChem CID161045992
Molecular FormulaC36H47N5O4S
Molecular Weight645.87 g/mol
Exact Mass645.33
IUPAC Name1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen
SMILESC[C@@H]1CN(c2nc(C(C)(C)C)c(C3=CCN(C(=O)Cc4ccccc4)CC3)cc2C(=O)CS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.[H][H]
InChIInChI=1S/C36H45N5O4S.H2/c1-24-21-36(5,6)41(22-24)34-28(29(42)23-46(44,45)31-14-10-13-30(37)38-31)20-27(33(39-34)35(2,3)4)26-15-17-40(18-16-26)32(43)19-25-11-8-7-9-12-25;/h7-15,20,24H,16-19,21-23H2,1-6H3,(H2,37,38);1H/t24-;/m0./s1
InChIKeyUBMVLMNNRASXSH-JIDHJSLPSA-N
XLogP5.74
TPSA126.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen with MolForge

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Related Compounds

5-(Ethylamino)-3-methyl-7-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrido[4,3-d]pyrimidin-4-one
CID 66959220
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CID 139399763
Preparation of (14S)-12,12-dimethyl-8-{3-[(1-methylcyclohexyl)methyl]-2-oxopyrrolidin-1-yl}-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400094
(14S)-8-[(3S)-3-(4,4-dimethylpentyl)-2-oxopyrrolidin-1-yl]-12,12-dimethyl-2,2-dioxo-2lambda6-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
CID 139400176
Preparation of (14S)-12,12-dimethyl-8-{1-oxo-2-azaspiro[4.5]decan-2-yl}-2lambda6-thia-3,9,11,18,23-pentaazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5,7,9,19(23),20-hexaene-2,2,4-trione
CID 139400249
2-[acetyl(methyl)amino]-6-(5-acetylthiophen-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
CID 172435216
1-ethyl-3-(4-((4-(4-fluorophenyl)thiazol-2-yl)methyl)piperazine-1-carbonyl)-7-methyl-1,8-naphthyridin-4(1H)-one
CID 45502208
6-[3-(6-methyl-2-pyridinyl)-1,1,4-trioxo-1,3-thiazolidin-2-yl]-N-(4-phenylbutyl)pyridine-2-carboxamide
CID 177647437
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(4-fluorophenyl)-5-methyl-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
CID 121250540
N-[(6-amino-2-pyridinyl)sulfonyl]-2-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]-6-(4-fluorophenyl)pyridine-3-carboxamide
CID 121250565
N-(6-aminopyridin-2-yl)sulfonyl-6-tert-butyl-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250791
N-[(6-amino-2-pyridinyl)sulfonyl]-6-(3-fluoro-4-methylphenyl)-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxamide
CID 121250886

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen?
The IUPAC name of 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen (CID 161045992) is 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen.
What is the SMILES notation for 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen?
The canonical SMILES for 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen is C[C@@H]1CN(c2nc(C(C)(C)C)c(C3=CCN(C(=O)Cc4ccccc4)CC3)cc2C(=O)CS(=O)(=O)c2cccc(N)n2)C(C)(C)C1.[H][H].
What is the InChIKey of 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen?
The InChIKey is UBMVLMNNRASXSH-JIDHJSLPSA-N. The full InChI is InChI=1S/C36H45N5O4S.H2/c1-24-21-36(5,6)41(22-24)34-28(29(42)23-46(44,45)31-14-10-13-30(37)38-31)20-27(33(39-34)35(2,3)4)26-15-17-40(18-16-26)32(43)19-25-11-8-7-9-12-25;/h7-15,20,24H,16-19,21-23H2,1-6H3,(H2,37,38);1H/t24-;/m0./s1.
What are the key properties of 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen?
1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen has a molecular weight of 645.87 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-[(6-amino-2-pyridinyl)sulfonyl]acetyl]-2-tert-butyl-6-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-phenylethanone;molecular hydrogen is sourced from PubChem (CID 161045992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).