(3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

C16H23F2N3O3 — CID 70712382

IUPAC(3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2ncc(F)cc2F)C[C@@H]1CO
InChIInChI=1S/C16H23F2N3O3/c1-2-20(3-4-22)7-11-8-21(9-12(11)10-23)16(24)15-14(18)5-13(17)6-19-15/h5-6,11-12,22-23H,2-4,7-10H2,1H3/t11-,12-/m1/s1
InChIKeyIRAIBHNZOWUBTF-VXGBXAGGSA-N
MW343.37 g/mol
LogP0.35
Rot. Bonds7

About (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 70712382) has the molecular formula C16H23F2N3O3 and a molecular weight of 343.37 g/mol. Its IUPAC name is (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID70712382
Molecular FormulaC16H23F2N3O3
Molecular Weight343.37 g/mol
Exact Mass343.17
IUPAC Name(3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCCN(CCO)C[C@@H]1CN(C(=O)c2ncc(F)cc2F)C[C@@H]1CO
InChIInChI=1S/C16H23F2N3O3/c1-2-20(3-4-22)7-11-8-21(9-12(11)10-23)16(24)15-14(18)5-13(17)6-19-15/h5-6,11-12,22-23H,2-4,7-10H2,1H3/t11-,12-/m1/s1
InChIKeyIRAIBHNZOWUBTF-VXGBXAGGSA-N
XLogP0.35
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 70712382) is (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is CCN(CCO)C[C@@H]1CN(C(=O)c2ncc(F)cc2F)C[C@@H]1CO.
What is the InChIKey of (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is IRAIBHNZOWUBTF-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H23F2N3O3/c1-2-20(3-4-22)7-11-8-21(9-12(11)10-23)16(24)15-14(18)5-13(17)6-19-15/h5-6,11-12,22-23H,2-4,7-10H2,1H3/t11-,12-/m1/s1.
What are the key properties of (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 343.37 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-2-pyridinyl)-[(3R,4R)-3-[[ethyl(2-hydroxyethyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70712382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).