N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine

C20H17FN4O3S — CID 54674919

IUPACN-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine
SMILESO=S(=O)(c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1)C1CCOC1
InChIInChI=1S/C20H17FN4O3S/c21-12-1-3-19-16(9-12)20(25-24-19)23-18-5-7-22-17-4-2-13(10-15(17)18)29(26,27)14-6-8-28-11-14/h1-5,7,9-10,14H,6,8,11H2,(H2,22,23,24,25)
InChIKeyMNQHBEINGNTFSN-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.56
Rot. Bonds4

About N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine

N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine (PubChem CID 54674919) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine.

Molecular Properties

Compound NameN-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine
PubChem CID54674919
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC NameN-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine
SMILESO=S(=O)(c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1)C1CCOC1
InChIInChI=1S/C20H17FN4O3S/c21-12-1-3-19-16(9-12)20(25-24-19)23-18-5-7-22-17-4-2-13(10-15(17)18)29(26,27)14-6-8-28-11-14/h1-5,7,9-10,14H,6,8,11H2,(H2,22,23,24,25)
InChIKeyMNQHBEINGNTFSN-UHFFFAOYSA-N
XLogP3.56
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine?
The IUPAC name of N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine (CID 54674919) is N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine.
What is the SMILES notation for N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine?
The canonical SMILES for N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine is O=S(=O)(c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1)C1CCOC1.
What is the InChIKey of N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine?
The InChIKey is MNQHBEINGNTFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c21-12-1-3-19-16(9-12)20(25-24-19)23-18-5-7-22-17-4-2-13(10-15(17)18)29(26,27)14-6-8-28-11-14/h1-5,7,9-10,14H,6,8,11H2,(H2,22,23,24,25).
What are the key properties of N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine?
N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine has a molecular weight of 412.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1H-indazol-3-yl)-6-(oxolan-3-ylsulfonyl)quinolin-4-amine is sourced from PubChem (CID 54674919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).