(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol

C17H18F2N2O2 — CID 129350534

IUPAC(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C17H18F2N2O2/c1-23-17-5-2-11(8-20-17)9-21-10-13(22)7-16(21)12-3-4-14(18)15(19)6-12/h2-6,8,13,16,22H,7,9-10H2,1H3/t13-,16-/m1/s1
InChIKeyJHAKAYOTHLZMEL-CZUORRHYSA-N
MW320.34 g/mol
LogP2.68
Rot. Bonds4

About (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol

(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol (PubChem CID 129350534) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
PubChem CID129350534
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1
InChIInChI=1S/C17H18F2N2O2/c1-23-17-5-2-11(8-20-17)9-21-10-13(22)7-16(21)12-3-4-14(18)15(19)6-12/h2-6,8,13,16,22H,7,9-10H2,1H3/t13-,16-/m1/s1
InChIKeyJHAKAYOTHLZMEL-CZUORRHYSA-N
XLogP2.68
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol (CID 129350534) is (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol is COc1ccc(CN2C[C@H](O)C[C@@H]2c2ccc(F)c(F)c2)cn1.
What is the InChIKey of (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol?
The InChIKey is JHAKAYOTHLZMEL-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c1-23-17-5-2-11(8-20-17)9-21-10-13(22)7-16(21)12-3-4-14(18)15(19)6-12/h2-6,8,13,16,22H,7,9-10H2,1H3/t13-,16-/m1/s1.
What are the key properties of (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol?
(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol has a molecular weight of 320.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 129350534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).