N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

C18H25FN4O2S — CID 72901588

IUPACN-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C18H25FN4O2S/c1-12(2)16-10-23(11-17(16)22-26(3,24)25)9-14-8-20-21-18(14)13-4-6-15(19)7-5-13/h4-8,12,16-17,22H,9-11H2,1-3H3,(H,20,21)/t16-,17+/m0/s1
InChIKeyLBGUYTCQYOTGCK-DLBZAZTESA-N
MW380.49 g/mol
LogP2.22
Rot. Bonds6

About N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 72901588) 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-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
PubChem CID72901588
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC NameN-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(Cc2cn[nH]c2-c2ccc(F)cc2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C18H25FN4O2S/c1-12(2)16-10-23(11-17(16)22-26(3,24)25)9-14-8-20-21-18(14)13-4-6-15(19)7-5-13/h4-8,12,16-17,22H,9-11H2,1-3H3,(H,20,21)/t16-,17+/m0/s1
InChIKeyLBGUYTCQYOTGCK-DLBZAZTESA-N
XLogP2.22
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.22
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
1-(4-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]cyclopentan-1-amine
CID 72024775
(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-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide (CID 72901588) is N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is CC(C)[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-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is LBGUYTCQYOTGCK-DLBZAZTESA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-12(2)16-10-23(11-17(16)22-26(3,24)25)9-14-8-20-21-18(14)13-4-6-15(19)7-5-13/h4-8,12,16-17,22H,9-11H2,1-3H3,(H,20,21)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 380.49 g/mol, XLogP of 2.22, 6 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-propan-2-ylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 72901588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).