[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone

C23H23F2N5O3 — CID 78325012

IUPAC[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ncccc1-c1ncccn1
InChIInChI=1S/C23H23F2N5O3/c1-15-5-6-17(33-20-12-16(7-11-26-20)32-14-19(24)25)13-30(15)23(31)21-18(4-2-8-27-21)22-28-9-3-10-29-22/h2-4,7-12,15,17,19H,5-6,13-14H2,1H3/t15-,17-/m1/s1
InChIKeyAOUSVPJXAWSLEF-NVXWUHKLSA-N
MW455.47 g/mol
LogP3.65
Rot. Bonds7

About [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone

[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone (PubChem CID 78325012) has the molecular formula C23H23F2N5O3 and a molecular weight of 455.47 g/mol. Its IUPAC name is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone
PubChem CID78325012
Molecular FormulaC23H23F2N5O3
Molecular Weight455.47 g/mol
Exact Mass455.18
IUPAC Name[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone
SMILESC[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ncccc1-c1ncccn1
InChIInChI=1S/C23H23F2N5O3/c1-15-5-6-17(33-20-12-16(7-11-26-20)32-14-19(24)25)13-30(15)23(31)21-18(4-2-8-27-21)22-28-9-3-10-29-22/h2-4,7-12,15,17,19H,5-6,13-14H2,1H3/t15-,17-/m1/s1
InChIKeyAOUSVPJXAWSLEF-NVXWUHKLSA-N
XLogP3.65
TPSA90.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone?
The IUPAC name of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone (CID 78325012) is [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone.
What is the SMILES notation for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone?
The canonical SMILES for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone is C[C@@H]1CC[C@@H](Oc2cc(OCC(F)F)ccn2)CN1C(=O)c1ncccc1-c1ncccn1.
What is the InChIKey of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone?
The InChIKey is AOUSVPJXAWSLEF-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H23F2N5O3/c1-15-5-6-17(33-20-12-16(7-11-26-20)32-14-19(24)25)13-30(15)23(31)21-18(4-2-8-27-21)22-28-9-3-10-29-22/h2-4,7-12,15,17,19H,5-6,13-14H2,1H3/t15-,17-/m1/s1.
What are the key properties of [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone?
[(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone has a molecular weight of 455.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[[4-(2,2-difluoroethoxy)-2-pyridinyl]oxy]-2-methylpiperidin-1-yl]-(3-pyrimidin-2-yl-2-pyridinyl)methanone is sourced from PubChem (CID 78325012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).