3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one

C25H34FN3O4S — CID 161043823

IUPAC3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(NCCCS(=O)(=O)N2CCCC2C(C)c2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C25H34FN3O4S/c1-17-6-11-22(25(30)28-17)27-12-4-14-34(31,32)29-13-3-5-23(29)18(2)20-9-10-21(26)24(15-20)33-16-19-7-8-19/h6,9-11,15,18-19,23,27H,3-5,7-8,12-14,16H2,1-2H3,(H,28,30)
InChIKeyZOGURMJFGBTBRG-UHFFFAOYSA-N
MW491.63 g/mol
LogP4.01
Rot. Bonds11

About 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one

3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one (PubChem CID 161043823) has the molecular formula C25H34FN3O4S and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one
PubChem CID161043823
Molecular FormulaC25H34FN3O4S
Molecular Weight491.63 g/mol
Exact Mass491.23
IUPAC Name3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(NCCCS(=O)(=O)N2CCCC2C(C)c2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1
InChIInChI=1S/C25H34FN3O4S/c1-17-6-11-22(25(30)28-17)27-12-4-14-34(31,32)29-13-3-5-23(29)18(2)20-9-10-21(26)24(15-20)33-16-19-7-8-19/h6,9-11,15,18-19,23,27H,3-5,7-8,12-14,16H2,1-2H3,(H,28,30)
InChIKeyZOGURMJFGBTBRG-UHFFFAOYSA-N
XLogP4.01
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 146352863
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-[(5S)-5-methyl-2,4-dioxoimidazolidin-1-yl]pentane-1-sulfonamide
CID 155347003
N-[(1S)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-4-(methylamino)butane-1-sulfonamide
CID 146228258
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(1,3-dioxoisoindol-5-yl)propane-1-sulfonamide
CID 146228283
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146353456
N-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]-3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 53234060
4-(1-butylsulfonylbutan-2-yl)-2-(cyclopropylmethoxy)-1-fluorobenzene
CID 58218476
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)ethanesulfonamide
CID 146228202
1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-N-methylethanamine
CID 142360265
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-2-[5-(2,4-dioxoimidazolidin-1-yl)-1H-pyrrol-2-yl]ethanesulfonamide
CID 155370062
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]-5-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
CID 155370251
N-[(R)-cyclopropyl-[3-(cyclopropylmethoxy)-4-fluorophenyl]methyl]-5-(2-methyl-3,5-dioxo-1,2,4-triazolidin-1-yl)pentane-1-sulfonamide
CID 155370263

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one (CID 161043823) is 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one is Cc1ccc(NCCCS(=O)(=O)N2CCCC2C(C)c2ccc(F)c(OCC3CC3)c2)c(=O)[nH]1.
What is the InChIKey of 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one?
The InChIKey is ZOGURMJFGBTBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O4S/c1-17-6-11-22(25(30)28-17)27-12-4-14-34(31,32)29-13-3-5-23(29)18(2)20-9-10-21(26)24(15-20)33-16-19-7-8-19/h6,9-11,15,18-19,23,27H,3-5,7-8,12-14,16H2,1-2H3,(H,28,30).
What are the key properties of 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one?
3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one has a molecular weight of 491.63 g/mol, XLogP of 4.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[1-[3-(cyclopropylmethoxy)-4-fluorophenyl]ethyl]pyrrolidin-1-yl]sulfonylpropylamino]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 161043823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).