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

C25H24ClFN2O3 — CID 156815389

IUPAC(5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCC(O)c1cc(F)ccc1-c1ccc(C2CCN(C(=O)c3ccc(Cl)cn3)C2)c(CO)c1
InChIInChI=1S/C25H24ClFN2O3/c1-15(31)23-11-20(27)4-6-22(23)16-2-5-21(18(10-16)14-30)17-8-9-29(13-17)25(32)24-7-3-19(26)12-28-24/h2-7,10-12,15,17,30-31H,8-9,13-14H2,1H3
InChIKeyKIRQPJLRYPNFKB-UHFFFAOYSA-N
MW454.93 g/mol
LogP4.72
Rot. Bonds5

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

(5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 156815389) has the molecular formula C25H24ClFN2O3 and a molecular weight of 454.93 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID156815389
Molecular FormulaC25H24ClFN2O3
Molecular Weight454.93 g/mol
Exact Mass454.15
IUPAC Name(5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESCC(O)c1cc(F)ccc1-c1ccc(C2CCN(C(=O)c3ccc(Cl)cn3)C2)c(CO)c1
InChIInChI=1S/C25H24ClFN2O3/c1-15(31)23-11-20(27)4-6-22(23)16-2-5-21(18(10-16)14-30)17-8-9-29(13-17)25(32)24-7-3-19(26)12-28-24/h2-7,10-12,15,17,30-31H,8-9,13-14H2,1H3
InChIKeyKIRQPJLRYPNFKB-UHFFFAOYSA-N
XLogP4.72
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3~{R})-2-[(5-chloranylpyridin-2-yl)methyl]-3-(4-chlorophenyl)-4-fluoranyl-3-[(1-oxidanylcyclopropyl)methoxy]-6-(2-oxidanylpropan-2-yl)isoindol-1-one
CID 135282593
US11236047, Example 167
CID 135282097
1-[[(1R)-1-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-7-fluoro-5-(2-hydroxypropan-2-yl)-3-oxoisoindol-1-yl]oxymethyl]cyclopropane-1-carbonitrile
CID 135282252
(3R)-3-(4-Chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(1-methoxycyclopropyl)methoxy]-2,3-dihydro-1H-isoindol-1-one
CID 135282635
US11236047, Example 168
CID 135282694
(3R)-3-(4-Chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 135282801
(3R)-3-(4-Chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-3-{[1-(hydroxymethyl)cyclopropyl]methoxy}-6-(2-hydroxypropan-2-yl)-2,3-dihydro-1H-isoindol-1-one
CID 135282822
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3S)-oxolan-3-yloxy]-2,3-dihydro-1H-isoindol-1-one
CID 135282842
(3R)-3-(4-chlorophenyl)-2-[(5-chloropyridin-2-yl)methyl]-4-fluoro-6-(2-hydroxypropan-2-yl)-3-[(3R)-oxolan-3-yloxy]-2,3-dihydro-1H-isoindol-1-one
CID 135282853
(3R)-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-[dideuterio-[1-[dideuterio(hydroxy)methyl]cyclopropyl]methoxy]-4-fluoro-6-(2-hydroxypropan-2-yl)isoindol-1-one
CID 140963861
US11236047, Example 140
CID 135282474
US11236047, Example 421
CID 135282639

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone (CID 156815389) is (5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone is CC(O)c1cc(F)ccc1-c1ccc(C2CCN(C(=O)c3ccc(Cl)cn3)C2)c(CO)c1.
What is the InChIKey of (5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is KIRQPJLRYPNFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O3/c1-15(31)23-11-20(27)4-6-22(23)16-2-5-21(18(10-16)14-30)17-8-9-29(13-17)25(32)24-7-3-19(26)12-28-24/h2-7,10-12,15,17,30-31H,8-9,13-14H2,1H3.
What are the key properties of (5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone?
(5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 454.93 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl)-[3-[4-[4-fluoro-2-(1-hydroxyethyl)phenyl]-2-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 156815389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).