[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone

C33H41FN4O7S — CID 91032650

IUPAC[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone
SMILESCCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)cc(OCCCC(C)Oc2cc(-c3ccc(F)cc3)nc(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C33H41FN4O7S/c1-6-43-33(46-7-2)28-11-8-16-37(28)32(39)26-18-25(42-5)19-29(31(26)38(40)41)44-17-9-10-21(3)45-30-20-27(35-22(4)36-30)23-12-14-24(34)15-13-23/h12-15,18-21,28,33H,6-11,16-17H2,1-5H3/t21?,28-,33?/m0/s1
InChIKeyYNAOFQZMVCAAMW-SODKLWTISA-N
MW656.78 g/mol
LogP6.85
Rot. Bonds16

About [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone

[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone (PubChem CID 91032650) has the molecular formula C33H41FN4O7S and a molecular weight of 656.78 g/mol. Its IUPAC name is [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone
PubChem CID91032650
Molecular FormulaC33H41FN4O7S
Molecular Weight656.78 g/mol
Exact Mass656.27
IUPAC Name[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone
SMILESCCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)cc(OCCCC(C)Oc2cc(-c3ccc(F)cc3)nc(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C33H41FN4O7S/c1-6-43-33(46-7-2)28-11-8-16-37(28)32(39)26-18-25(42-5)19-29(31(26)38(40)41)44-17-9-10-21(3)45-30-20-27(35-22(4)36-30)23-12-14-24(34)15-13-23/h12-15,18-21,28,33H,6-11,16-17H2,1-5H3/t21?,28-,33?/m0/s1
InChIKeyYNAOFQZMVCAAMW-SODKLWTISA-N
XLogP6.85
TPSA126.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone
CID 91119596
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone
CID 69058479
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
CID 102244894
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 66877893
[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
(6aS,8R)-3-[5-[4-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]pentoxy]-8-hydroxy-2-methoxy-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one
CID 91477519
4-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]butanoic acid
CID 10505106
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
1-[(2R)-2-ethylpiperidin-1-yl]-2-[2-(4-methoxyphenyl)-4-nitrophenoxy]ethanone
CID 7991216
[2-(3-aminopropoxy)-5-fluorophenyl]-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 118785190
[(2S)-2-[bis(ethylsulfanyl)methyl]-4-fluoropyrrolidin-1-yl]-[4-(3-bromopropoxy)-5-methoxy-2-nitrophenyl]methanone
CID 45258524

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone?
The IUPAC name of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone (CID 91032650) is [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone.
What is the SMILES notation for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone?
The canonical SMILES for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone is CCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)cc(OCCCC(C)Oc2cc(-c3ccc(F)cc3)nc(C)n2)c1[N+](=O)[O-].
What is the InChIKey of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone?
The InChIKey is YNAOFQZMVCAAMW-SODKLWTISA-N. The full InChI is InChI=1S/C33H41FN4O7S/c1-6-43-33(46-7-2)28-11-8-16-37(28)32(39)26-18-25(42-5)19-29(31(26)38(40)41)44-17-9-10-21(3)45-30-20-27(35-22(4)36-30)23-12-14-24(34)15-13-23/h12-15,18-21,28,33H,6-11,16-17H2,1-5H3/t21?,28-,33?/m0/s1.
What are the key properties of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone?
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone has a molecular weight of 656.78 g/mol, XLogP of 6.85, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone is sourced from PubChem (CID 91032650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).