2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide

C22H22F2N6O3 — CID 146422943

IUPAC2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide
SMILESCCOc1cc(F)cnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC[C@H]3F)cn2)c1
InChIInChI=1S/C22H22F2N6O3/c1-2-32-19-6-15(23)10-29-22(19)33-16-5-13(7-26-11-16)20-27-8-14(9-28-20)21(31)30-18-12-25-4-3-17(18)24/h5-11,17-18,25H,2-4,12H2,1H3,(H,30,31)/t17-,18-/m1/s1
InChIKeyXZBQFIHUGFHQGB-QZTJIDSGSA-N
MW456.45 g/mol
LogP2.69
Rot. Bonds7

About 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide

2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide (PubChem CID 146422943) has the molecular formula C22H22F2N6O3 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide
PubChem CID146422943
Molecular FormulaC22H22F2N6O3
Molecular Weight456.45 g/mol
Exact Mass456.17
IUPAC Name2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide
SMILESCCOc1cc(F)cnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC[C@H]3F)cn2)c1
InChIInChI=1S/C22H22F2N6O3/c1-2-32-19-6-15(23)10-29-22(19)33-16-5-13(7-26-11-16)20-27-8-14(9-28-20)21(31)30-18-12-25-4-3-17(18)24/h5-11,17-18,25H,2-4,12H2,1H3,(H,30,31)/t17-,18-/m1/s1
InChIKeyXZBQFIHUGFHQGB-QZTJIDSGSA-N
XLogP2.69
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide with MolForge

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Related Compounds

Ervogastat
CID 134262752
4Pxo8WQ1GP
CID 146422953
US10071992, Example 6a
CID 134262719
US11034678, Example 3.6
CID 134262721
US10071992, Example 5
CID 134262726
US10071992, Example 2
CID 134262728
US10071992, Example 3.3
CID 134262736
US11065249, Example 2
CID 146422956
US11065249, Example 3
CID 146423005
US11065249, Example 5
CID 146423026
US11065249, Example 18
CID 156232194
US11065249, Example 7
CID 156232211

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide (CID 146422943) is 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide is CCOc1cc(F)cnc1Oc1cncc(-c2ncc(C(=O)N[C@@H]3CNCC[C@H]3F)cn2)c1.
What is the InChIKey of 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide?
The InChIKey is XZBQFIHUGFHQGB-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H22F2N6O3/c1-2-32-19-6-15(23)10-29-22(19)33-16-5-13(7-26-11-16)20-27-8-14(9-28-20)21(31)30-18-12-25-4-3-17(18)24/h5-11,17-18,25H,2-4,12H2,1H3,(H,30,31)/t17-,18-/m1/s1.
What are the key properties of 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide?
2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide has a molecular weight of 456.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-ethoxy-5-fluoro-2-pyridinyl)oxy]-3-pyridinyl]-N-[(3R,4R)-4-fluoropiperidin-3-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146422943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).