6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid

C22H21F2N3O4 — CID 118590337

IUPAC6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3OC3CCOC3)cn12
InChIInChI=1S/C22H21F2N3O4/c23-13-1-3-20(31-16-5-6-30-12-16)17(7-13)18-8-14(24)10-26(18)15-2-4-21-25-9-19(22(28)29)27(21)11-15/h1-4,7,9,11,14,16,18H,5-6,8,10,12H2,(H,28,29)/t14-,16?,18+/m0/s1
InChIKeyKENDACLOORALAY-GVVCSIHDSA-N
MW429.42 g/mol
LogP3.63
Rot. Bonds5

About 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid

6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 118590337) has the molecular formula C22H21F2N3O4 and a molecular weight of 429.42 g/mol. Its IUPAC name is 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID118590337
Molecular FormulaC22H21F2N3O4
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC Name6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3OC3CCOC3)cn12
InChIInChI=1S/C22H21F2N3O4/c23-13-1-3-20(31-16-5-6-30-12-16)17(7-13)18-8-14(24)10-26(18)15-2-4-21-25-9-19(22(28)29)27(21)11-15/h1-4,7,9,11,14,16,18H,5-6,8,10,12H2,(H,28,29)/t14-,16?,18+/m0/s1
InChIKeyKENDACLOORALAY-GVVCSIHDSA-N
XLogP3.63
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid (CID 118590337) is 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid is O=C(O)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3OC3CCOC3)cn12.
What is the InChIKey of 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is KENDACLOORALAY-GVVCSIHDSA-N. The full InChI is InChI=1S/C22H21F2N3O4/c23-13-1-3-20(31-16-5-6-30-12-16)17(7-13)18-8-14(24)10-26(18)15-2-4-21-25-9-19(22(28)29)27(21)11-15/h1-4,7,9,11,14,16,18H,5-6,8,10,12H2,(H,28,29)/t14-,16?,18+/m0/s1.
What are the key properties of 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid?
6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 429.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(oxolan-3-yloxy)phenyl]pyrrolidin-1-yl]imidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 118590337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).