2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide

C25H31F2N3O3 — CID 118919142

IUPAC2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C25H31F2N3O3/c1-4-29(3)24(31)17(2)18-5-7-20(8-6-18)33-22-11-12-30(15-22)23-10-9-21(14-28-23)32-16-19-13-25(19,26)27/h5-10,14,17,19,22H,4,11-13,15-16H2,1-3H3/t17?,19?,22-/m1/s1
InChIKeyAUJIIDNXELMEBH-RKOYOZNISA-N
MW459.54 g/mol
LogP4.36
Rot. Bonds9

About 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide

2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide (PubChem CID 118919142) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide
PubChem CID118919142
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1
InChIInChI=1S/C25H31F2N3O3/c1-4-29(3)24(31)17(2)18-5-7-20(8-6-18)33-22-11-12-30(15-22)23-10-9-21(14-28-23)32-16-19-13-25(19,26)27/h5-10,14,17,19,22H,4,11-13,15-16H2,1-3H3/t17?,19?,22-/m1/s1
InChIKeyAUJIIDNXELMEBH-RKOYOZNISA-N
XLogP4.36
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide (CID 118919142) is 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4(F)F)cn3)C2)cc1.
What is the InChIKey of 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide?
The InChIKey is AUJIIDNXELMEBH-RKOYOZNISA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-4-29(3)24(31)17(2)18-5-7-20(8-6-18)33-22-11-12-30(15-22)23-10-9-21(14-28-23)32-16-19-13-25(19,26)27/h5-10,14,17,19,22H,4,11-13,15-16H2,1-3H3/t17?,19?,22-/m1/s1.
What are the key properties of 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide?
2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide has a molecular weight of 459.54 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-1-[5-[(2,2-difluorocyclopropyl)methoxy]-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 118919142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).