[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol

C17H27FN4O — CID 72850983

IUPAC[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncccc3F)C[C@@H]2CO)CC1
InChIInChI=1S/C17H27FN4O/c1-2-20-6-8-21(9-7-20)10-14-11-22(12-15(14)13-23)17-16(18)4-3-5-19-17/h3-5,14-15,23H,2,6-13H2,1H3/t14-,15-/m1/s1
InChIKeyOYCSJKYFIZQUJY-HUUCEWRRSA-N
MW322.43 g/mol
LogP0.90
Rot. Bonds5

About [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol (PubChem CID 72850983) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol
PubChem CID72850983
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncccc3F)C[C@@H]2CO)CC1
InChIInChI=1S/C17H27FN4O/c1-2-20-6-8-21(9-7-20)10-14-11-22(12-15(14)13-23)17-16(18)4-3-5-19-17/h3-5,14-15,23H,2,6-13H2,1H3/t14-,15-/m1/s1
InChIKeyOYCSJKYFIZQUJY-HUUCEWRRSA-N
XLogP0.90
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol (CID 72850983) is [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(c3ncccc3F)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol?
The InChIKey is OYCSJKYFIZQUJY-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-2-20-6-8-21(9-7-20)10-14-11-22(12-15(14)13-23)17-16(18)4-3-5-19-17/h3-5,14-15,23H,2,6-13H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol has a molecular weight of 322.43 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-ethylpiperazin-1-yl)methyl]-1-(3-fluoro-2-pyridinyl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72850983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).