2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol

C41H42FN5O2 — CID 163426779

IUPAC2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(CN(C)Cc2nccn2Cc2ccc(Cc3ccc(-c4ccc(Oc5ccc(C(C)(C)F)cn5)c(C)c4)cc3)cc2)n1
InChIInChI=1S/C41H42FN5O2/c1-28-22-34(15-18-38(28)49-40-19-16-35(24-44-40)41(3,4)42)33-13-11-31(12-14-33)23-30-7-9-32(10-8-30)25-47-21-20-43-39(47)27-46(5)26-36-37(48)17-6-29(2)45-36/h6-22,24,48H,23,25-27H2,1-5H3
InChIKeyANEWLACBBNCCTR-UHFFFAOYSA-N
MW655.82 g/mol
LogP8.93
Rot. Bonds12

About 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol

2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol (PubChem CID 163426779) has the molecular formula C41H42FN5O2 and a molecular weight of 655.82 g/mol. Its IUPAC name is 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol
PubChem CID163426779
Molecular FormulaC41H42FN5O2
Molecular Weight655.82 g/mol
Exact Mass655.33
IUPAC Name2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(CN(C)Cc2nccn2Cc2ccc(Cc3ccc(-c4ccc(Oc5ccc(C(C)(C)F)cn5)c(C)c4)cc3)cc2)n1
InChIInChI=1S/C41H42FN5O2/c1-28-22-34(15-18-38(28)49-40-19-16-35(24-44-40)41(3,4)42)33-13-11-31(12-14-33)23-30-7-9-32(10-8-30)25-47-21-20-43-39(47)27-46(5)26-36-37(48)17-6-29(2)45-36/h6-22,24,48H,23,25-27H2,1-5H3
InChIKeyANEWLACBBNCCTR-UHFFFAOYSA-N
XLogP8.93
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol with MolForge

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Related Compounds

(7S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(4-methylphenyl)spiro[imidazo[1,2-c]imidazole-7,9'-xanthene]-5-amine
CID 60148466
(7R)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[imidazo[1,2-c]imidazole-7,9'-xanthene]-5-amine
CID 60164217
2-(2,6-dimethylphenoxy)-5-(4-(6-methoxypyridin-3-yl)-5-methyl-4H-1,2,4-triazol-3-yl)pyrazine
CID 44186995
6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]naphthalen-1-ol
CID 71525021
6-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluoronaphthalen-1-ol
CID 71525025
2-[4-(3-Dibutylamino-propoxy)-phenyl]-imidazo[1,2-a]pyridin-8-ol
CID 10178836
(7S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[imidazo[1,2-c]imidazole-7,9'-xanthene]-5-amine
CID 60164216
(7R)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(4-methylphenyl)spiro[imidazo[1,2-c]imidazole-7,9'-xanthene]-5-amine
CID 60164323
4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-(2-methoxyethyl)piperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647466
4-[5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647536
4-[8-[[(3R)-1-ethylpiperidin-3-yl]methoxy]-5-[3-fluoro-4-(hydroxymethyl)-5-methylphenyl]imidazo[1,5-a]pyridin-6-yl]benzonitrile
CID 118647562
US10100057, Example 169
CID 122506614

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol (CID 163426779) is 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol is Cc1ccc(O)c(CN(C)Cc2nccn2Cc2ccc(Cc3ccc(-c4ccc(Oc5ccc(C(C)(C)F)cn5)c(C)c4)cc3)cc2)n1.
What is the InChIKey of 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol?
The InChIKey is ANEWLACBBNCCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42FN5O2/c1-28-22-34(15-18-38(28)49-40-19-16-35(24-44-40)41(3,4)42)33-13-11-31(12-14-33)23-30-7-9-32(10-8-30)25-47-21-20-43-39(47)27-46(5)26-36-37(48)17-6-29(2)45-36/h6-22,24,48H,23,25-27H2,1-5H3.
What are the key properties of 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol?
2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol has a molecular weight of 655.82 g/mol, XLogP of 8.93, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[[4-[[4-[4-[[5-(2-fluoropropan-2-yl)-2-pyridinyl]oxy]-3-methylphenyl]phenyl]methyl]phenyl]methyl]imidazol-2-yl]methyl-methylamino]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 163426779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).