5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide

C21H18F6N4O2S — CID 123332859

IUPAC5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(N2CCC(O)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C21H18F6N4O2S/c22-15-7-13(9-28-11-15)19-8-14(10-29-20(19)31-6-5-17(32)12-31)21(33)30-16-1-3-18(4-2-16)34(23,24,25,26)27/h1-4,7-11,17,32H,5-6,12H2,(H,30,33)
InChIKeyQBHXSCZDUUTMQI-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.76
Rot. Bonds5

About 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide

5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide (PubChem CID 123332859) has the molecular formula C21H18F6N4O2S and a molecular weight of 504.46 g/mol. Its IUPAC name is 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide
PubChem CID123332859
Molecular FormulaC21H18F6N4O2S
Molecular Weight504.46 g/mol
Exact Mass504.11
IUPAC Name5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(N2CCC(O)C2)c(-c2cncc(F)c2)c1
InChIInChI=1S/C21H18F6N4O2S/c22-15-7-13(9-28-11-15)19-8-14(10-29-20(19)31-6-5-17(32)12-31)21(33)30-16-1-3-18(4-2-16)34(23,24,25,26)27/h1-4,7-11,17,32H,5-6,12H2,(H,30,33)
InChIKeyQBHXSCZDUUTMQI-UHFFFAOYSA-N
XLogP5.76
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide (CID 123332859) is 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(N2CCC(O)C2)c(-c2cncc(F)c2)c1.
What is the InChIKey of 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide?
The InChIKey is QBHXSCZDUUTMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O2S/c22-15-7-13(9-28-11-15)19-8-14(10-29-20(19)31-6-5-17(32)12-31)21(33)30-16-1-3-18(4-2-16)34(23,24,25,26)27/h1-4,7-11,17,32H,5-6,12H2,(H,30,33).
What are the key properties of 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide?
5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide has a molecular weight of 504.46 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-pyridinyl)-6-(3-hydroxypyrrolidin-1-yl)-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 123332859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).