[(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol

C17H18F2N2O — CID 53359473

IUPAC[(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1c(F)ccc(-c2ccccn2)c1F
InChIInChI=1S/C17H18F2N2O/c18-15-7-6-13(16-5-1-2-8-20-16)17(19)14(15)10-21-9-3-4-12(21)11-22/h1-2,5-8,12,22H,3-4,9-11H2/t12-/m0/s1
InChIKeyRXHBSFMTUPHRCU-LBPRGKRZSA-N
MW304.34 g/mol
LogP2.98
Rot. Bonds4

About [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol (PubChem CID 53359473) has the molecular formula C17H18F2N2O and a molecular weight of 304.34 g/mol. Its IUPAC name is [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol
PubChem CID53359473
Molecular FormulaC17H18F2N2O
Molecular Weight304.34 g/mol
Exact Mass304.14
IUPAC Name[(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol
SMILESOC[C@@H]1CCCN1Cc1c(F)ccc(-c2ccccn2)c1F
InChIInChI=1S/C17H18F2N2O/c18-15-7-6-13(16-5-1-2-8-20-16)17(19)14(15)10-21-9-3-4-12(21)11-22/h1-2,5-8,12,22H,3-4,9-11H2/t12-/m0/s1
InChIKeyRXHBSFMTUPHRCU-LBPRGKRZSA-N
XLogP2.98
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol (CID 53359473) is [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol is OC[C@@H]1CCCN1Cc1c(F)ccc(-c2ccccn2)c1F.
What is the InChIKey of [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol?
The InChIKey is RXHBSFMTUPHRCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18F2N2O/c18-15-7-6-13(16-5-1-2-8-20-16)17(19)14(15)10-21-9-3-4-12(21)11-22/h1-2,5-8,12,22H,3-4,9-11H2/t12-/m0/s1.
What are the key properties of [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol has a molecular weight of 304.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2,6-difluoro-3-pyridin-2-ylphenyl)methyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 53359473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).