11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene

C21H13F3N6O — CID 121441053

IUPAC11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene
SMILESFC(F)(F)c1ccc(-n2ccc3cc(N4CCOc5ncnc6c5C4=N6)cnc32)cc1
InChIInChI=1S/C21H13F3N6O/c22-21(23,24)13-1-3-14(4-2-13)29-6-5-12-9-15(10-25-18(12)29)30-7-8-31-20-16-17(26-11-27-20)28-19(16)30/h1-6,9-11H,7-8H2
InChIKeySEWSGKBDDWEWGI-UHFFFAOYSA-N
MW422.37 g/mol
LogP4.12
Rot. Bonds2

About 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene

11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene (PubChem CID 121441053) has the molecular formula C21H13F3N6O and a molecular weight of 422.37 g/mol. Its IUPAC name is 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene.

Molecular Properties

Compound Name11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene
PubChem CID121441053
Molecular FormulaC21H13F3N6O
Molecular Weight422.37 g/mol
Exact Mass422.11
IUPAC Name11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene
SMILESFC(F)(F)c1ccc(-n2ccc3cc(N4CCOc5ncnc6c5C4=N6)cnc32)cc1
InChIInChI=1S/C21H13F3N6O/c22-21(23,24)13-1-3-14(4-2-13)29-6-5-12-9-15(10-25-18(12)29)30-7-8-31-20-16-17(26-11-27-20)28-19(16)30/h1-6,9-11H,7-8H2
InChIKeySEWSGKBDDWEWGI-UHFFFAOYSA-N
XLogP4.12
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene?
The IUPAC name of 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene (CID 121441053) is 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene.
What is the SMILES notation for 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene?
The canonical SMILES for 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene is FC(F)(F)c1ccc(-n2ccc3cc(N4CCOc5ncnc6c5C4=N6)cnc32)cc1.
What is the InChIKey of 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene?
The InChIKey is SEWSGKBDDWEWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O/c22-21(23,24)13-1-3-14(4-2-13)29-6-5-12-9-15(10-25-18(12)29)30-7-8-31-20-16-17(26-11-27-20)28-19(16)30/h1-6,9-11H,7-8H2.
What are the key properties of 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene?
11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene has a molecular weight of 422.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[1-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridin-5-yl]-8-oxa-2,4,6,11-tetrazatricyclo[5.4.1.03,12]dodeca-1,3(12),4,6-tetraene is sourced from PubChem (CID 121441053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).