4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid

C23H28F2N4O3 — CID 66693919

IUPAC4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
SMILESN[C@H]1CNC(c2ccc(OCCC3CCN(C(=O)O)CC3)cn2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H28F2N4O3/c24-15-1-3-18(25)17(11-15)21-19(26)13-28-22(21)20-4-2-16(12-27-20)32-10-7-14-5-8-29(9-6-14)23(30)31/h1-4,11-12,14,19,21-22,28H,5-10,13,26H2,(H,30,31)/t19-,21+,22?/m0/s1
InChIKeyCASUVQMGRHWCFZ-BMHUVXDISA-N
MW446.50 g/mol
LogP3.27
Rot. Bonds6

About 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid

4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid (PubChem CID 66693919) has the molecular formula C23H28F2N4O3 and a molecular weight of 446.50 g/mol. Its IUPAC name is 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
PubChem CID66693919
Molecular FormulaC23H28F2N4O3
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
SMILESN[C@H]1CNC(c2ccc(OCCC3CCN(C(=O)O)CC3)cn2)[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C23H28F2N4O3/c24-15-1-3-18(25)17(11-15)21-19(26)13-28-22(21)20-4-2-16(12-27-20)32-10-7-14-5-8-29(9-6-14)23(30)31/h1-4,11-12,14,19,21-22,28H,5-10,13,26H2,(H,30,31)/t19-,21+,22?/m0/s1
InChIKeyCASUVQMGRHWCFZ-BMHUVXDISA-N
XLogP3.27
TPSA100.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid (CID 66693919) is 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid is N[C@H]1CNC(c2ccc(OCCC3CCN(C(=O)O)CC3)cn2)[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid?
The InChIKey is CASUVQMGRHWCFZ-BMHUVXDISA-N. The full InChI is InChI=1S/C23H28F2N4O3/c24-15-1-3-18(25)17(11-15)21-19(26)13-28-22(21)20-4-2-16(12-27-20)32-10-7-14-5-8-29(9-6-14)23(30)31/h1-4,11-12,14,19,21-22,28H,5-10,13,26H2,(H,30,31)/t19-,21+,22?/m0/s1.
What are the key properties of 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid?
4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[6-[(3R,4R)-4-amino-3-(2,5-difluorophenyl)pyrrolidin-2-yl]-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66693919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).