2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

C22H21FN4O2S — CID 146585997

IUPAC2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc(-c4ccc(F)cc4)cs3)C2)C1
InChIInChI=1S/C22H21FN4O2S/c23-14-5-3-13(4-6-14)18-12-30-21(27-18)26-15-8-22(9-15)10-16(11-22)29-20-17(19(24)28)2-1-7-25-20/h1-7,12,15-16H,8-11H2,(H2,24,28)(H,26,27)
InChIKeyAUWITGNXUXOAEW-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.25
Rot. Bonds6

About 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide

2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (PubChem CID 146585997) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.

Molecular Properties

Compound Name2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
PubChem CID146585997
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide
SMILESNC(=O)c1cccnc1OC1CC2(CC(Nc3nc(-c4ccc(F)cc4)cs3)C2)C1
InChIInChI=1S/C22H21FN4O2S/c23-14-5-3-13(4-6-14)18-12-30-21(27-18)26-15-8-22(9-15)10-16(11-22)29-20-17(19(24)28)2-1-7-25-20/h1-7,12,15-16H,8-11H2,(H2,24,28)(H,26,27)
InChIKeyAUWITGNXUXOAEW-UHFFFAOYSA-N
XLogP4.25
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The IUPAC name of 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide (CID 146585997) is 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide.
What is the SMILES notation for 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The canonical SMILES for 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is NC(=O)c1cccnc1OC1CC2(CC(Nc3nc(-c4ccc(F)cc4)cs3)C2)C1.
What is the InChIKey of 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
The InChIKey is AUWITGNXUXOAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c23-14-5-3-13(4-6-14)18-12-30-21(27-18)26-15-8-22(9-15)10-16(11-22)29-20-17(19(24)28)2-1-7-25-20/h1-7,12,15-16H,8-11H2,(H2,24,28)(H,26,27).
What are the key properties of 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide?
2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]spiro[3.3]heptan-2-yl]oxypyridine-3-carboxamide is sourced from PubChem (CID 146585997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).