1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol

C22H24F4N2O — CID 11327284

IUPAC1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cc1[nH]c2cnccc2c1C)C(F)(F)F
InChIInChI=1S/C22H24F4N2O/c1-13-5-6-15(23)9-17(13)20(3,4)12-21(29,22(24,25)26)10-18-14(2)16-7-8-27-11-19(16)28-18/h5-9,11,28-29H,10,12H2,1-4H3
InChIKeyJTNNQTQMGYMRGO-UHFFFAOYSA-N
MW408.44 g/mol
LogP5.52
Rot. Bonds5

About 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol

1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (PubChem CID 11327284) has the molecular formula C22H24F4N2O and a molecular weight of 408.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
PubChem CID11327284
Molecular FormulaC22H24F4N2O
Molecular Weight408.44 g/mol
Exact Mass408.18
IUPAC Name1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
SMILESCc1ccc(F)cc1C(C)(C)CC(O)(Cc1[nH]c2cnccc2c1C)C(F)(F)F
InChIInChI=1S/C22H24F4N2O/c1-13-5-6-15(23)9-17(13)20(3,4)12-21(29,22(24,25)26)10-18-14(2)16-7-8-27-11-19(16)28-18/h5-9,11,28-29H,10,12H2,1-4H3
InChIKeyJTNNQTQMGYMRGO-UHFFFAOYSA-N
XLogP5.52
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.44
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol (CID 11327284) is 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1[nH]c2cnccc2c1C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
The InChIKey is JTNNQTQMGYMRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F4N2O/c1-13-5-6-15(23)9-17(13)20(3,4)12-21(29,22(24,25)26)10-18-14(2)16-7-8-27-11-19(16)28-18/h5-9,11,28-29H,10,12H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol?
1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol has a molecular weight of 408.44 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(5-fluoro-2-methylphenyl)-4-methyl-2-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol is sourced from PubChem (CID 11327284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).