[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol

C26H29ClN2O2 — CID 156814540

IUPAC[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(Cc3ncccc3Cl)C2)c(CO)c1
InChIInChI=1S/C26H29ClN2O2/c1-18(2)22-6-3-4-8-26(22)31-21-9-10-23(20(14-21)17-30)19-11-13-29(15-19)16-25-24(27)7-5-12-28-25/h3-10,12,14,18-19,30H,11,13,15-17H2,1-2H3
InChIKeyHUEGUOFLCSIQEM-UHFFFAOYSA-N
MW436.98 g/mol
LogP6.13
Rot. Bonds7

About [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol

[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol (PubChem CID 156814540) has the molecular formula C26H29ClN2O2 and a molecular weight of 436.98 g/mol. Its IUPAC name is [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol.

Molecular Properties

Compound Name[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol
PubChem CID156814540
Molecular FormulaC26H29ClN2O2
Molecular Weight436.98 g/mol
Exact Mass436.19
IUPAC Name[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol
SMILESCC(C)c1ccccc1Oc1ccc(C2CCN(Cc3ncccc3Cl)C2)c(CO)c1
InChIInChI=1S/C26H29ClN2O2/c1-18(2)22-6-3-4-8-26(22)31-21-9-10-23(20(14-21)17-30)19-11-13-29(15-19)16-25-24(27)7-5-12-28-25/h3-10,12,14,18-19,30H,11,13,15-17H2,1-2H3
InChIKeyHUEGUOFLCSIQEM-UHFFFAOYSA-N
XLogP6.13
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.98
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
CID 58920231
[(2R)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]pyrrolidin-2-yl]methanol
CID 59835758
[(2S)-1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]pyrrolidin-2-yl]methanol
CID 59835879
3-[4-[[1-(4-Chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90405989
3-(4-{[1-(4-Chlorophenyl)-3-(trifluoromethyl)-1H-pyrrol-2-yl]methoxy}-2,3-dimethylphenyl)propan-1-ol
CID 90407027
3-[4-[[3-Chloro-1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 90407441
2-[5-[4-(4-Chlorophenyl)phenoxy]pentyl]-5-pyridin-4-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 118491918
4-[5-(4-Chloro-phenyl)-3-(2-isobutoxy-phenyl)-1H-pyrrol-2-yl]-pyridine
CID 44373192
2-chloro-5-[5-[4-[2-(dimethylamino)ethoxy]phenyl]-2-pyridin-4-yl-1H-pyrrol-3-yl]phenol;hydrochloride
CID 44535869
(4-Chlorophenyl)-(4-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56658938
(4-Chlorophenyl)-(2-propan-2-yloxyphenyl)-pyridin-3-ylmethanol
CID 56669042
(4-Chlorophenyl)-(3-methoxyphenyl)-pyridin-3-ylmethanol
CID 56679206

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol?
The IUPAC name of [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol (CID 156814540) is [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol.
What is the SMILES notation for [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol?
The canonical SMILES for [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol is CC(C)c1ccccc1Oc1ccc(C2CCN(Cc3ncccc3Cl)C2)c(CO)c1.
What is the InChIKey of [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol?
The InChIKey is HUEGUOFLCSIQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O2/c1-18(2)22-6-3-4-8-26(22)31-21-9-10-23(20(14-21)17-30)19-11-13-29(15-19)16-25-24(27)7-5-12-28-25/h3-10,12,14,18-19,30H,11,13,15-17H2,1-2H3.
What are the key properties of [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol?
[2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol has a molecular weight of 436.98 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(3-chloro-2-pyridinyl)methyl]pyrrolidin-3-yl]-5-(2-propan-2-ylphenoxy)phenyl]methanol is sourced from PubChem (CID 156814540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).