(2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide

C22H27F2N3O4 — CID 91668819

IUPAC(2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide
SMILESC[C@H](NC(=O)[C@@H](C)O)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C22H27F2N3O4/c1-14(26-22(29)15(2)28)16-3-5-18(6-4-16)31-19-8-10-27(12-19)17-7-9-25-21(11-17)30-13-20(23)24/h3-7,9,11,14-15,19-20,28H,8,10,12-13H2,1-2H3,(H,26,29)/t14-,15+,19?/m0/s1
InChIKeyQLYZZMMAZPAGCB-FPHLKLNRSA-N
MW435.47 g/mol
LogP2.94
Rot. Bonds9

About (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide

(2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide (PubChem CID 91668819) has the molecular formula C22H27F2N3O4 and a molecular weight of 435.47 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide
PubChem CID91668819
Molecular FormulaC22H27F2N3O4
Molecular Weight435.47 g/mol
Exact Mass435.20
IUPAC Name(2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide
SMILESC[C@H](NC(=O)[C@@H](C)O)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1
InChIInChI=1S/C22H27F2N3O4/c1-14(26-22(29)15(2)28)16-3-5-18(6-4-16)31-19-8-10-27(12-19)17-7-9-25-21(11-17)30-13-20(23)24/h3-7,9,11,14-15,19-20,28H,8,10,12-13H2,1-2H3,(H,26,29)/t14-,15+,19?/m0/s1
InChIKeyQLYZZMMAZPAGCB-FPHLKLNRSA-N
XLogP2.94
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide?
The IUPAC name of (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide (CID 91668819) is (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide?
The canonical SMILES for (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide is C[C@H](NC(=O)[C@@H](C)O)c1ccc(OC2CCN(c3ccnc(OCC(F)F)c3)C2)cc1.
What is the InChIKey of (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide?
The InChIKey is QLYZZMMAZPAGCB-FPHLKLNRSA-N. The full InChI is InChI=1S/C22H27F2N3O4/c1-14(26-22(29)15(2)28)16-3-5-18(6-4-16)31-19-8-10-27(12-19)17-7-9-25-21(11-17)30-13-20(23)24/h3-7,9,11,14-15,19-20,28H,8,10,12-13H2,1-2H3,(H,26,29)/t14-,15+,19?/m0/s1.
What are the key properties of (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide?
(2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide has a molecular weight of 435.47 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-[4-[1-[2-(2,2-difluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-2-hydroxypropanamide is sourced from PubChem (CID 91668819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).