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

C30H26F2N2O4 — CID 166067661

IUPAC(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)C1
InChIInChI=1S/C30H26F2N2O4/c31-25-15-23(34-14-13-22(17-34)30(35)36)16-26(32)28(25)24-11-12-27(37-18-20-7-3-1-4-8-20)33-29(24)38-19-21-9-5-2-6-10-21/h1-12,15-16,22H,13-14,17-19H2,(H,35,36)/t22-/m1/s1
InChIKeyJNPMTZQDNIMUKC-JOCHJYFZSA-N
MW516.54 g/mol
LogP6.10
Rot. Bonds9

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

(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid (PubChem CID 166067661) has the molecular formula C30H26F2N2O4 and a molecular weight of 516.54 g/mol. Its IUPAC name is (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
PubChem CID166067661
Molecular FormulaC30H26F2N2O4
Molecular Weight516.54 g/mol
Exact Mass516.19
IUPAC Name(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)C1
InChIInChI=1S/C30H26F2N2O4/c31-25-15-23(34-14-13-22(17-34)30(35)36)16-26(32)28(25)24-11-12-27(37-18-20-7-3-1-4-8-20)33-29(24)38-19-21-9-5-2-6-10-21/h1-12,15-16,22H,13-14,17-19H2,(H,35,36)/t22-/m1/s1
InChIKeyJNPMTZQDNIMUKC-JOCHJYFZSA-N
XLogP6.10
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid (CID 166067661) is (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(c2cc(F)c(-c3ccc(OCc4ccccc4)nc3OCc3ccccc3)c(F)c2)C1.
What is the InChIKey of (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JNPMTZQDNIMUKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H26F2N2O4/c31-25-15-23(34-14-13-22(17-34)30(35)36)16-26(32)28(25)24-11-12-27(37-18-20-7-3-1-4-8-20)33-29(24)38-19-21-9-5-2-6-10-21/h1-12,15-16,22H,13-14,17-19H2,(H,35,36)/t22-/m1/s1.
What are the key properties of (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 516.54 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluorophenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166067661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).