[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone

C26H25FN2O2 — CID 156814747

IUPAC[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc(F)cn1)N1CC[C@H](c2ccc(-c3ccccc3C3CC3)cc2CO)C1
InChIInChI=1S/C26H25FN2O2/c27-21-8-10-25(28-14-21)26(31)29-12-11-19(15-29)22-9-7-18(13-20(22)16-30)24-4-2-1-3-23(24)17-5-6-17/h1-4,7-10,13-14,17,19,30H,5-6,11-12,15-16H2/t19-/m0/s1
InChIKeyNSHGEYJEPAJENJ-IBGZPJMESA-N
MW416.50 g/mol
LogP4.89
Rot. Bonds5

About [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone

[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (PubChem CID 156814747) has the molecular formula C26H25FN2O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
PubChem CID156814747
Molecular FormulaC26H25FN2O2
Molecular Weight416.50 g/mol
Exact Mass416.19
IUPAC Name[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
SMILESO=C(c1ccc(F)cn1)N1CC[C@H](c2ccc(-c3ccccc3C3CC3)cc2CO)C1
InChIInChI=1S/C26H25FN2O2/c27-21-8-10-25(28-14-21)26(31)29-12-11-19(15-29)22-9-7-18(13-20(22)16-30)24-4-2-1-3-23(24)17-5-6-17/h1-4,7-10,13-14,17,19,30H,5-6,11-12,15-16H2/t19-/m0/s1
InChIKeyNSHGEYJEPAJENJ-IBGZPJMESA-N
XLogP4.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The IUPAC name of [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone (CID 156814747) is [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone.
What is the SMILES notation for [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The canonical SMILES for [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is O=C(c1ccc(F)cn1)N1CC[C@H](c2ccc(-c3ccccc3C3CC3)cc2CO)C1.
What is the InChIKey of [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
The InChIKey is NSHGEYJEPAJENJ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25FN2O2/c27-21-8-10-25(28-14-21)26(31)29-12-11-19(15-29)22-9-7-18(13-20(22)16-30)24-4-2-1-3-23(24)17-5-6-17/h1-4,7-10,13-14,17,19,30H,5-6,11-12,15-16H2/t19-/m0/s1.
What are the key properties of [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone?
[(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone has a molecular weight of 416.50 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[4-(2-cyclopropylphenyl)-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone is sourced from PubChem (CID 156814747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).