2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile

C24H22FN5O3 — CID 118435991

IUPAC2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
SMILESCOc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2c(F)cccc2-c2ncccn2)C1
InChIInChI=1S/C24H22FN5O3/c1-15-7-8-17(33-23-21(32-2)16(13-26)9-12-29-23)14-30(15)24(31)20-18(5-3-6-19(20)25)22-27-10-4-11-28-22/h3-6,9-12,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
InChIKeyMXWSBRAPDXPXGD-NVXWUHKLSA-N
MW447.47 g/mol
LogP3.63
Rot. Bonds5

About 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile

2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile (PubChem CID 118435991) has the molecular formula C24H22FN5O3 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
PubChem CID118435991
Molecular FormulaC24H22FN5O3
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
SMILESCOc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2c(F)cccc2-c2ncccn2)C1
InChIInChI=1S/C24H22FN5O3/c1-15-7-8-17(33-23-21(32-2)16(13-26)9-12-29-23)14-30(15)24(31)20-18(5-3-6-19(20)25)22-27-10-4-11-28-22/h3-6,9-12,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1
InChIKeyMXWSBRAPDXPXGD-NVXWUHKLSA-N
XLogP3.63
TPSA101.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile?
The IUPAC name of 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile (CID 118435991) is 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile.
What is the SMILES notation for 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile?
The canonical SMILES for 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile is COc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2c(F)cccc2-c2ncccn2)C1.
What is the InChIKey of 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile?
The InChIKey is MXWSBRAPDXPXGD-NVXWUHKLSA-N. The full InChI is InChI=1S/C24H22FN5O3/c1-15-7-8-17(33-23-21(32-2)16(13-26)9-12-29-23)14-30(15)24(31)20-18(5-3-6-19(20)25)22-27-10-4-11-28-22/h3-6,9-12,15,17H,7-8,14H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile?
2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile has a molecular weight of 447.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,6R)-1-(2-fluoro-6-pyrimidin-2-ylbenzoyl)-6-methylpiperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile is sourced from PubChem (CID 118435991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).