1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol

C21H20F4N2O2 — CID 11350326

IUPAC1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol
SMILESCC1(CC(O)(Cc2cc3ccncc3[nH]2)C(F)(F)F)CCOc2ccc(F)cc21
InChIInChI=1S/C21H20F4N2O2/c1-19(5-7-29-18-3-2-14(22)9-16(18)19)12-20(28,21(23,24)25)10-15-8-13-4-6-26-11-17(13)27-15/h2-4,6,8-9,11,27-28H,5,7,10,12H2,1H3
InChIKeyLGSMCCYUIRTKIS-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.67
Rot. Bonds4

About 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol

1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol (PubChem CID 11350326) has the molecular formula C21H20F4N2O2 and a molecular weight of 408.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol
PubChem CID11350326
Molecular FormulaC21H20F4N2O2
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC Name1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol
SMILESCC1(CC(O)(Cc2cc3ccncc3[nH]2)C(F)(F)F)CCOc2ccc(F)cc21
InChIInChI=1S/C21H20F4N2O2/c1-19(5-7-29-18-3-2-14(22)9-16(18)19)12-20(28,21(23,24)25)10-15-8-13-4-6-26-11-17(13)27-15/h2-4,6,8-9,11,27-28H,5,7,10,12H2,1H3
InChIKeyLGSMCCYUIRTKIS-UHFFFAOYSA-N
XLogP4.67
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol (CID 11350326) is 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol is CC1(CC(O)(Cc2cc3ccncc3[nH]2)C(F)(F)F)CCOc2ccc(F)cc21.
What is the InChIKey of 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol?
The InChIKey is LGSMCCYUIRTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N2O2/c1-19(5-7-29-18-3-2-14(22)9-16(18)19)12-20(28,21(23,24)25)10-15-8-13-4-6-26-11-17(13)27-15/h2-4,6,8-9,11,27-28H,5,7,10,12H2,1H3.
What are the key properties of 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol?
1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol has a molecular weight of 408.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(6-fluoro-4-methyl-2,3-dihydrochromen-4-yl)methyl]-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)propan-2-ol is sourced from PubChem (CID 11350326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).