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

C21H22F4N2O2 — CID 11546029

IUPAC4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol
SMILESCc1c(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)[nH]c2cnccc12
InChIInChI=1S/C21H22F4N2O2/c1-12-14-6-7-26-10-17(14)27-16(12)9-20(29,21(23,24)25)11-19(2,3)15-8-13(22)4-5-18(15)28/h4-8,10,27-29H,9,11H2,1-3H3
InChIKeyZSEUKDHOGAOYPD-UHFFFAOYSA-N
MW410.41 g/mol
LogP4.92
Rot. Bonds5

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

4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol (PubChem CID 11546029) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol
PubChem CID11546029
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol
SMILESCc1c(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)[nH]c2cnccc12
InChIInChI=1S/C21H22F4N2O2/c1-12-14-6-7-26-10-17(14)27-16(12)9-20(29,21(23,24)25)11-19(2,3)15-8-13(22)4-5-18(15)28/h4-8,10,27-29H,9,11H2,1-3H3
InChIKeyZSEUKDHOGAOYPD-UHFFFAOYSA-N
XLogP4.92
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol?
The IUPAC name of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol (CID 11546029) is 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol.
What is the SMILES notation for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol?
The canonical SMILES for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol is Cc1c(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)[nH]c2cnccc12.
What is the InChIKey of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol?
The InChIKey is ZSEUKDHOGAOYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c1-12-14-6-7-26-10-17(14)27-16(12)9-20(29,21(23,24)25)11-19(2,3)15-8-13(22)4-5-18(15)28/h4-8,10,27-29H,9,11H2,1-3H3.
What are the key properties of 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol?
4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol has a molecular weight of 410.41 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[5,5,5-trifluoro-4-hydroxy-2-methyl-4-[(3-methyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-yl]phenol is sourced from PubChem (CID 11546029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).