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

C31H37FN4O7S — CID 91119596

IUPAC[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone
SMILESCCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCOc2cc(-c3ccc(F)cc3)nc(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C31H37FN4O7S/c1-5-41-31(44-6-2)25-9-7-14-35(25)30(37)23-17-27(40-4)28(19-26(23)36(38)39)42-15-8-16-43-29-18-24(33-20(3)34-29)21-10-12-22(32)13-11-21/h10-13,17-19,25,31H,5-9,14-16H2,1-4H3/t25-,31?/m0/s1
InChIKeyOJFPYGOCZNKONA-ZGAORZAOSA-N
MW628.72 g/mol
LogP6.08
Rot. Bonds15

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

[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone (PubChem CID 91119596) has the molecular formula C31H37FN4O7S and a molecular weight of 628.72 g/mol. Its IUPAC name is [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone
PubChem CID91119596
Molecular FormulaC31H37FN4O7S
Molecular Weight628.72 g/mol
Exact Mass628.24
IUPAC Name[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone
SMILESCCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCOc2cc(-c3ccc(F)cc3)nc(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C31H37FN4O7S/c1-5-41-31(44-6-2)25-9-7-14-35(25)30(37)23-17-27(40-4)28(19-26(23)36(38)39)42-15-8-16-43-29-18-24(33-20(3)34-29)21-10-12-22(32)13-11-21/h10-13,17-19,25,31H,5-9,14-16H2,1-4H3/t25-,31?/m0/s1
InChIKeyOJFPYGOCZNKONA-ZGAORZAOSA-N
XLogP6.08
TPSA126.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.72
LogP ≤ 56.08
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]-[3-[4-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypentoxy]-5-methoxy-2-nitrophenyl]methanone
CID 91032650
[4-(2-bromoethoxy)-5-methoxy-2-nitrophenyl]-[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 67282754
[4-(7-bromoheptoxy)-5-methoxy-2-nitrophenyl]-[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]methanone
CID 77259395
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[5-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]-2-nitrophenyl]methanone
CID 102244894
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-(5-bromopentoxy)-5-methoxy-2-nitrophenyl]methanone
CID 46901957
(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
[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 66877893
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-(methoxymethoxy)-5-methyl-2-nitrophenyl]methanone
CID 88530602
(E)-3-[4-[3-[4-[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-3-methoxyphenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 46934360
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methoxy-2-nitrophenyl)methanone
CID 69058479
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)piperidine-2-carbaldehyde
CID 122414529

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone?
The IUPAC name of [(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) is [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone.
What is the SMILES notation for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone?
The canonical SMILES for [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone is CCOC(SCC)[C@@H]1CCCN1C(=O)c1cc(OC)c(OCCCOc2cc(-c3ccc(F)cc3)nc(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone?
The InChIKey is OJFPYGOCZNKONA-ZGAORZAOSA-N. The full InChI is InChI=1S/C31H37FN4O7S/c1-5-41-31(44-6-2)25-9-7-14-35(25)30(37)23-17-27(40-4)28(19-26(23)36(38)39)42-15-8-16-43-29-18-24(33-20(3)34-29)21-10-12-22(32)13-11-21/h10-13,17-19,25,31H,5-9,14-16H2,1-4H3/t25-,31?/m0/s1.
What are the key properties of [(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone?
[(2S)-2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone has a molecular weight of 628.72 g/mol, XLogP of 6.08, 15 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]-[4-[3-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]oxypropoxy]-5-methoxy-2-nitrophenyl]methanone is sourced from PubChem (CID 91119596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).