N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

C18H25FN4O2S — CID 70770696

IUPACN-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C18H25FN4O2S/c1-3-4-14-10-23(12-17(14)22-26(2,24)25)11-15-9-20-21-18(15)13-5-7-16(19)8-6-13/h5-9,14,17,22H,3-4,10-12H2,1-2H3,(H,20,21)/t14-,17-/m1/s1
InChIKeyHQDHRTQAYVBGBT-RHSMWYFYSA-N
MW380.49 g/mol
LogP2.37
Rot. Bonds7

About N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70770696) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70770696
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC NameN-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C18H25FN4O2S/c1-3-4-14-10-23(12-17(14)22-26(2,24)25)11-15-9-20-21-18(15)13-5-7-16(19)8-6-13/h5-9,14,17,22H,3-4,10-12H2,1-2H3,(H,20,21)/t14-,17-/m1/s1
InChIKeyHQDHRTQAYVBGBT-RHSMWYFYSA-N
XLogP2.37
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-{[5-(4-Fluorophenyl)-1h-Pyrazol-4-Yl]methyl}-N-Methylethane-1,2-Diamine
CID 86304614
N'-methyl-N'-[[5-[4-(2-methylpropyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117671019
(3S,5R)-5-(2-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 67977920
(3S,5R)-2-(2,5-difluorophenyl)-1-[(2S)-2-fluoropropyl]-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
CID 67977924
US8853212, DDP-4 Inhibitor 9
CID 68269331
US8853212, DDP-4 Inhibitor 7
CID 70937923
(3S,5R)-1-methyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-2-(2,4,5-trifluorophenyl)piperidin-3-amine
CID 91808783
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 53325446
US8853212, DDP-4 Inhibitor 2
CID 53374925
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)thiepan-3-amine
CID 54674122
(3S,5S)-2-(2,5-difluorophenyl)-1-methylsulfonyl-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-3-amine
CID 67977922
2-[(3S,5R)-3-amino-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)piperidin-1-yl]ethanol
CID 67977923

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 70770696) is N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is HQDHRTQAYVBGBT-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-3-4-14-10-23(12-17(14)22-26(2,24)25)11-15-9-20-21-18(15)13-5-7-16(19)8-6-13/h5-9,14,17,22H,3-4,10-12H2,1-2H3,(H,20,21)/t14-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 380.49 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70770696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).