[(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

C17H26ClFN4O — CID 72862331

IUPAC[(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncc(Cl)cc3F)C[C@@H]2CO)CC1
InChIInChI=1S/C17H26ClFN4O/c1-2-21-3-5-22(6-4-21)9-13-10-23(11-14(13)12-24)17-16(19)7-15(18)8-20-17/h7-8,13-14,24H,2-6,9-12H2,1H3/t13-,14-/m1/s1
InChIKeyTXSUEBKPZAQVQZ-ZIAGYGMSSA-N
MW356.87 g/mol
LogP1.56
Rot. Bonds5

About [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

[(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 72862331) has the molecular formula C17H26ClFN4O and a molecular weight of 356.87 g/mol. Its IUPAC name is [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID72862331
Molecular FormulaC17H26ClFN4O
Molecular Weight356.87 g/mol
Exact Mass356.18
IUPAC Name[(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCCN1CCN(C[C@@H]2CN(c3ncc(Cl)cc3F)C[C@@H]2CO)CC1
InChIInChI=1S/C17H26ClFN4O/c1-2-21-3-5-22(6-4-21)9-13-10-23(11-14(13)12-24)17-16(19)7-15(18)8-20-17/h7-8,13-14,24H,2-6,9-12H2,1H3/t13-,14-/m1/s1
InChIKeyTXSUEBKPZAQVQZ-ZIAGYGMSSA-N
XLogP1.56
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.87
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol (CID 72862331) is [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is CCN1CCN(C[C@@H]2CN(c3ncc(Cl)cc3F)C[C@@H]2CO)CC1.
What is the InChIKey of [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is TXSUEBKPZAQVQZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H26ClFN4O/c1-2-21-3-5-22(6-4-21)9-13-10-23(11-14(13)12-24)17-16(19)7-15(18)8-20-17/h7-8,13-14,24H,2-6,9-12H2,1H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol?
[(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 356.87 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-ethylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 72862331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).