5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol

C22H23FN2O2 — CID 11485401

IUPAC5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol
SMILESC#CC(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIInChI=1S/C22H23FN2O2/c1-5-22(26,12-17-10-15-8-9-24-13-19(15)25-17)14-21(2,3)18-11-16(23)6-7-20(18)27-4/h1,6-11,13,25-26H,12,14H2,2-4H3
InChIKeyKMDMPPCBGSDTTG-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.99
Rot. Bonds6

About 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol

5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol (PubChem CID 11485401) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol.

Molecular Properties

Compound Name5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol
PubChem CID11485401
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol
SMILESC#CC(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC
InChIInChI=1S/C22H23FN2O2/c1-5-22(26,12-17-10-15-8-9-24-13-19(15)25-17)14-21(2,3)18-11-16(23)6-7-20(18)27-4/h1,6-11,13,25-26H,12,14H2,2-4H3
InChIKeyKMDMPPCBGSDTTG-UHFFFAOYSA-N
XLogP3.99
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(5-fluoro-2-methoxyphenyl)-2,5-dimethyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hexan-3-ol
CID 11646689
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-yl)pentan-2-ol
CID 11618165
4-(5-bromo-2-methoxyphenyl)-1,1,1-trifluoro-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 46939018
1,5-difluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethylamino)pentan-2-ol
CID 68799283
4-fluoro-2-[(4R)-5,5,5-trifluoro-4-hydroxy-2-methyl-4-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-yl]phenol
CID 46937290
2-cyclobutyl-4-(5-fluoro-2-methoxyphenyl)-4-methyl-1-(1H-pyrrolo[2,3-c]pyridin-2-ylamino)pentan-2-ol
CID 67215876
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(5H-pyrrolo[3,2-d]pyrimidin-6-ylmethyl)pentan-2-ol
CID 11384346
chloro(trimethyl)silane;methyl (3S)-5-(5-fluoro-2-methoxyphenyl)-3-hydroxy-5-methyl-3-(trifluoromethyl)hexanoate;methyl (3R)-5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(trifluoromethyl)-3-trimethylsilyloxyhexanoate;4-methylpyridin-3-amine;(2R)-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)pentan-2-ol
CID 159763393
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-(pyridin-3-ylmethyl)pentan-2-ol
CID 10150368
2-[(5,7-dimethyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-ol
CID 11774981
1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methyl-2-[[methyl-(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)amino]methyl]pentan-2-ol
CID 67216142
(3S)-5-(5-fluoro-2-methylphenyl)-2,2,5-trimethyl-3-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)hexan-3-ol
CID 90654508

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol?
The IUPAC name of 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol (CID 11485401) is 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol.
What is the SMILES notation for 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol?
The canonical SMILES for 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol is C#CC(O)(Cc1cc2ccncc2[nH]1)CC(C)(C)c1cc(F)ccc1OC.
What is the InChIKey of 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol?
The InChIKey is KMDMPPCBGSDTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-5-22(26,12-17-10-15-8-9-24-13-19(15)25-17)14-21(2,3)18-11-16(23)6-7-20(18)27-4/h1,6-11,13,25-26H,12,14H2,2-4H3.
What are the key properties of 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol?
5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol has a molecular weight of 366.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-2-methoxyphenyl)-5-methyl-3-(1H-pyrrolo[2,3-c]pyridin-2-ylmethyl)hex-1-yn-3-ol is sourced from PubChem (CID 11485401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).