methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate

C31H28F2N2O4 — CID 166067659

IUPACmethyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)C1
InChIInChI=1S/C31H28F2N2O4/c1-37-31(36)23-14-15-35(18-23)24-16-26(32)29(27(33)17-24)25-12-13-28(38-19-21-8-4-2-5-9-21)34-30(25)39-20-22-10-6-3-7-11-22/h2-13,16-17,23H,14-15,18-20H2,1H3/t23-/m1/s1
InChIKeyHISSUQYMYVVJCA-HSZRJFAPSA-N
MW530.57 g/mol
LogP6.18
Rot. Bonds9

About methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate

methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate (PubChem CID 166067659) has the molecular formula C31H28F2N2O4 and a molecular weight of 530.57 g/mol. Its IUPAC name is methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate
PubChem CID166067659
Molecular FormulaC31H28F2N2O4
Molecular Weight530.57 g/mol
Exact Mass530.20
IUPAC Namemethyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)C1
InChIInChI=1S/C31H28F2N2O4/c1-37-31(36)23-14-15-35(18-23)24-16-26(32)29(27(33)17-24)25-12-13-28(38-19-21-8-4-2-5-9-21)34-30(25)39-20-22-10-6-3-7-11-22/h2-13,16-17,23H,14-15,18-20H2,1H3/t23-/m1/s1
InChIKeyHISSUQYMYVVJCA-HSZRJFAPSA-N
XLogP6.18
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate (CID 166067659) is methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)C1.
What is the InChIKey of methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate?
The InChIKey is HISSUQYMYVVJCA-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H28F2N2O4/c1-37-31(36)23-14-15-35(18-23)24-16-26(32)29(27(33)17-24)25-12-13-28(38-19-21-8-4-2-5-9-21)34-30(25)39-20-22-10-6-3-7-11-22/h2-13,16-17,23H,14-15,18-20H2,1H3/t23-/m1/s1.
What are the key properties of methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate?
methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate has a molecular weight of 530.57 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 166067659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).