3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide

C21H25FN6O2S — CID 110130458

IUPAC3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(c2[nH]ncc2-c2ccnc(NCc3ccc(F)cc3)c2)C1
InChIInChI=1S/C21H25FN6O2S/c1-27(2)31(29,30)28-10-8-17(14-28)21-19(13-25-26-21)16-7-9-23-20(11-16)24-12-15-3-5-18(22)6-4-15/h3-7,9,11,13,17H,8,10,12,14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyPXQGRJRSMQJIRO-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.82
Rot. Bonds7

About 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide

3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide (PubChem CID 110130458) has the molecular formula C21H25FN6O2S and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
PubChem CID110130458
Molecular FormulaC21H25FN6O2S
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCC(c2[nH]ncc2-c2ccnc(NCc3ccc(F)cc3)c2)C1
InChIInChI=1S/C21H25FN6O2S/c1-27(2)31(29,30)28-10-8-17(14-28)21-19(13-25-26-21)16-7-9-23-20(11-16)24-12-15-3-5-18(22)6-4-15/h3-7,9,11,13,17H,8,10,12,14H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyPXQGRJRSMQJIRO-UHFFFAOYSA-N
XLogP2.82
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide?
The IUPAC name of 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide (CID 110130458) is 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide.
What is the SMILES notation for 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide?
The canonical SMILES for 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide is CN(C)S(=O)(=O)N1CCC(c2[nH]ncc2-c2ccnc(NCc3ccc(F)cc3)c2)C1.
What is the InChIKey of 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide?
The InChIKey is PXQGRJRSMQJIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O2S/c1-27(2)31(29,30)28-10-8-17(14-28)21-19(13-25-26-21)16-7-9-23-20(11-16)24-12-15-3-5-18(22)6-4-15/h3-7,9,11,13,17H,8,10,12,14H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide?
3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide has a molecular weight of 444.54 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-fluorophenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]-N,N-dimethylpyrrolidine-1-sulfonamide is sourced from PubChem (CID 110130458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).