7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline

C19H22FN7O2S — CID 175818252

IUPAC7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline
SMILESO=S(=O)(c1ncn[nH]1)N1CCC(N2CCN(c3ccnc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C19H22FN7O2S/c20-14-1-2-16-17(11-14)21-5-3-18(16)26-9-7-25(8-10-26)15-4-6-27(12-15)30(28,29)19-22-13-23-24-19/h1-3,5,11,13,15H,4,6-10,12H2,(H,22,23,24)
InChIKeySJXXYBJOLIHASQ-UHFFFAOYSA-N
MW431.50 g/mol
LogP1.08
Rot. Bonds4

About 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline

7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline (PubChem CID 175818252) has the molecular formula C19H22FN7O2S and a molecular weight of 431.50 g/mol. Its IUPAC name is 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline
PubChem CID175818252
Molecular FormulaC19H22FN7O2S
Molecular Weight431.50 g/mol
Exact Mass431.15
IUPAC Name7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline
SMILESO=S(=O)(c1ncn[nH]1)N1CCC(N2CCN(c3ccnc4cc(F)ccc34)CC2)C1
InChIInChI=1S/C19H22FN7O2S/c20-14-1-2-16-17(11-14)21-5-3-18(16)26-9-7-25(8-10-26)15-4-6-27(12-15)30(28,29)19-22-13-23-24-19/h1-3,5,11,13,15H,4,6-10,12H2,(H,22,23,24)
InChIKeySJXXYBJOLIHASQ-UHFFFAOYSA-N
XLogP1.08
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline?
The IUPAC name of 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline (CID 175818252) is 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline.
What is the SMILES notation for 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline?
The canonical SMILES for 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline is O=S(=O)(c1ncn[nH]1)N1CCC(N2CCN(c3ccnc4cc(F)ccc34)CC2)C1.
What is the InChIKey of 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline?
The InChIKey is SJXXYBJOLIHASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O2S/c20-14-1-2-16-17(11-14)21-5-3-18(16)26-9-7-25(8-10-26)15-4-6-27(12-15)30(28,29)19-22-13-23-24-19/h1-3,5,11,13,15H,4,6-10,12H2,(H,22,23,24).
What are the key properties of 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline?
7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline has a molecular weight of 431.50 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-[4-[1-(1H-1,2,4-triazol-5-ylsulfonyl)pyrrolidin-3-yl]piperazin-1-yl]quinoline is sourced from PubChem (CID 175818252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).