4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine

C18H26FN5O2S — CID 90405998

IUPAC4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine
SMILESCCCCCNC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ncccc1F
InChIInChI=1S/C18H26FN5O2S/c1-3-4-5-8-20-16-11-24(27(25,26)17-12-23(2)13-22-17)10-14(16)18-15(19)7-6-9-21-18/h6-7,9,12-14,16,20H,3-5,8,10-11H2,1-2H3
InChIKeyGXEVNCHDWVMUFR-UHFFFAOYSA-N
MW395.50 g/mol
LogP1.89
Rot. Bonds8

About 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine

4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine (PubChem CID 90405998) has the molecular formula C18H26FN5O2S and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine.

Molecular Properties

Compound Name4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine
PubChem CID90405998
Molecular FormulaC18H26FN5O2S
Molecular Weight395.50 g/mol
Exact Mass395.18
IUPAC Name4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine
SMILESCCCCCNC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ncccc1F
InChIInChI=1S/C18H26FN5O2S/c1-3-4-5-8-20-16-11-24(27(25,26)17-12-23(2)13-22-17)10-14(16)18-15(19)7-6-9-21-18/h6-7,9,12-14,16,20H,3-5,8,10-11H2,1-2H3
InChIKeyGXEVNCHDWVMUFR-UHFFFAOYSA-N
XLogP1.89
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine?
The IUPAC name of 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine (CID 90405998) is 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine.
What is the SMILES notation for 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine?
The canonical SMILES for 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine is CCCCCNC1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ncccc1F.
What is the InChIKey of 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine?
The InChIKey is GXEVNCHDWVMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O2S/c1-3-4-5-8-20-16-11-24(27(25,26)17-12-23(2)13-22-17)10-14(16)18-15(19)7-6-9-21-18/h6-7,9,12-14,16,20H,3-5,8,10-11H2,1-2H3.
What are the key properties of 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine?
4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine has a molecular weight of 395.50 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-pyridinyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-pentylpyrrolidin-3-amine is sourced from PubChem (CID 90405998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).