2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

C22H24F2N2O3 — CID 121446948

IUPAC2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(c2c(F)cc(-c3cccnc3OC3CCCC3)cc2F)C1
InChIInChI=1S/C22H24F2N2O3/c23-18-11-15(17-6-3-8-25-22(17)29-16-4-1-2-5-16)12-19(24)21(18)26-9-7-14(13-26)10-20(27)28/h3,6,8,11-12,14,16H,1-2,4-5,7,9-10,13H2,(H,27,28)/t14-/m0/s1
InChIKeyNTDLJNOMEBONAP-AWEZNQCLSA-N
MW402.44 g/mol
LogP4.65
Rot. Bonds6

About 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid

2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (PubChem CID 121446948) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
PubChem CID121446948
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(c2c(F)cc(-c3cccnc3OC3CCCC3)cc2F)C1
InChIInChI=1S/C22H24F2N2O3/c23-18-11-15(17-6-3-8-25-22(17)29-16-4-1-2-5-16)12-19(24)21(18)26-9-7-14(13-26)10-20(27)28/h3,6,8,11-12,14,16H,1-2,4-5,7,9-10,13H2,(H,27,28)/t14-/m0/s1
InChIKeyNTDLJNOMEBONAP-AWEZNQCLSA-N
XLogP4.65
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid (CID 121446948) is 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCN(c2c(F)cc(-c3cccnc3OC3CCCC3)cc2F)C1.
What is the InChIKey of 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is NTDLJNOMEBONAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c23-18-11-15(17-6-3-8-25-22(17)29-16-4-1-2-5-16)12-19(24)21(18)26-9-7-14(13-26)10-20(27)28/h3,6,8,11-12,14,16H,1-2,4-5,7,9-10,13H2,(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid?
2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 402.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 121446948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).