5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide

C21H22ClFN4O3 — CID 10048467

IUPAC5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cc(Cl)cnc1NCC(=O)N1C2CCC1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C21H22ClFN4O3/c22-12-7-18(20(24)29)21(25-10-12)26-11-19(28)27-14-3-4-15(27)9-17(8-14)30-16-5-1-13(23)2-6-16/h1-2,5-7,10,14-15,17H,3-4,8-9,11H2,(H2,24,29)(H,25,26)
InChIKeyBZDTWSFQRYMJGT-UHFFFAOYSA-N
MW432.88 g/mol
LogP2.99
Rot. Bonds6

About 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide

5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide (PubChem CID 10048467) has the molecular formula C21H22ClFN4O3 and a molecular weight of 432.88 g/mol. Its IUPAC name is 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide
PubChem CID10048467
Molecular FormulaC21H22ClFN4O3
Molecular Weight432.88 g/mol
Exact Mass432.14
IUPAC Name5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide
SMILESNC(=O)c1cc(Cl)cnc1NCC(=O)N1C2CCC1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C21H22ClFN4O3/c22-12-7-18(20(24)29)21(25-10-12)26-11-19(28)27-14-3-4-15(27)9-17(8-14)30-16-5-1-13(23)2-6-16/h1-2,5-7,10,14-15,17H,3-4,8-9,11H2,(H2,24,29)(H,25,26)
InChIKeyBZDTWSFQRYMJGT-UHFFFAOYSA-N
XLogP2.99
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide (CID 10048467) is 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide is NC(=O)c1cc(Cl)cnc1NCC(=O)N1C2CCC1CC(Oc1ccc(F)cc1)C2.
What is the InChIKey of 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?
The InChIKey is BZDTWSFQRYMJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O3/c22-12-7-18(20(24)29)21(25-10-12)26-11-19(28)27-14-3-4-15(27)9-17(8-14)30-16-5-1-13(23)2-6-16/h1-2,5-7,10,14-15,17H,3-4,8-9,11H2,(H2,24,29)(H,25,26).
What are the key properties of 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide?
5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide has a molecular weight of 432.88 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 10048467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).