1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C26H32FN3O3 — CID 144903339

IUPAC1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CN[C@@H]3C[C@@H]3c3ccccc3)(COc3ccc(F)cn3)CC2)CC1
InChIInChI=1S/C26H32FN3O3/c27-20-6-7-23(28-15-20)33-18-25(16-29-22-14-21(22)19-4-2-1-3-5-19)10-12-30(13-11-25)17-26(8-9-26)24(31)32/h1-7,15,21-22,29H,8-14,16-18H2,(H,31,32)/t21-,22-/m1/s1
InChIKeyGDPDYDINFDPESI-FGZHOGPDSA-N
MW453.56 g/mol
LogP3.69
Rot. Bonds10

About 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 144903339) has the molecular formula C26H32FN3O3 and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID144903339
Molecular FormulaC26H32FN3O3
Molecular Weight453.56 g/mol
Exact Mass453.24
IUPAC Name1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CN[C@@H]3C[C@@H]3c3ccccc3)(COc3ccc(F)cn3)CC2)CC1
InChIInChI=1S/C26H32FN3O3/c27-20-6-7-23(28-15-20)33-18-25(16-29-22-14-21(22)19-4-2-1-3-5-19)10-12-30(13-11-25)17-26(8-9-26)24(31)32/h1-7,15,21-22,29H,8-14,16-18H2,(H,31,32)/t21-,22-/m1/s1
InChIKeyGDPDYDINFDPESI-FGZHOGPDSA-N
XLogP3.69
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 144903339) is 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CCC(CN[C@@H]3C[C@@H]3c3ccccc3)(COc3ccc(F)cn3)CC2)CC1.
What is the InChIKey of 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is GDPDYDINFDPESI-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H32FN3O3/c27-20-6-7-23(28-15-20)33-18-25(16-29-22-14-21(22)19-4-2-1-3-5-19)10-12-30(13-11-25)17-26(8-9-26)24(31)32/h1-7,15,21-22,29H,8-14,16-18H2,(H,31,32)/t21-,22-/m1/s1.
What are the key properties of 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 453.56 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 144903339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).