1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol

C29H31F3N2O2 — CID 67152461

IUPAC1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol
SMILESCCc1cccc(CC)c1-c1cc2c(C(O)CC(C)C)cn(-c3ccc(OC(F)(F)F)cc3)c2cn1
InChIInChI=1S/C29H31F3N2O2/c1-5-19-8-7-9-20(6-2)28(19)25-15-23-24(27(35)14-18(3)4)17-34(26(23)16-33-25)21-10-12-22(13-11-21)36-29(30,31)32/h7-13,15-18,27,35H,5-6,14H2,1-4H3
InChIKeyNXIUZGWWFSJEQD-UHFFFAOYSA-N
MW496.57 g/mol
LogP7.80
Rot. Bonds8

About 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol

1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol (PubChem CID 67152461) has the molecular formula C29H31F3N2O2 and a molecular weight of 496.57 g/mol. Its IUPAC name is 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol
PubChem CID67152461
Molecular FormulaC29H31F3N2O2
Molecular Weight496.57 g/mol
Exact Mass496.23
IUPAC Name1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol
SMILESCCc1cccc(CC)c1-c1cc2c(C(O)CC(C)C)cn(-c3ccc(OC(F)(F)F)cc3)c2cn1
InChIInChI=1S/C29H31F3N2O2/c1-5-19-8-7-9-20(6-2)28(19)25-15-23-24(27(35)14-18(3)4)17-34(26(23)16-33-25)21-10-12-22(13-11-21)36-29(30,31)32/h7-13,15-18,27,35H,5-6,14H2,1-4H3
InChIKeyNXIUZGWWFSJEQD-UHFFFAOYSA-N
XLogP7.80
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol?
The IUPAC name of 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol (CID 67152461) is 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol.
What is the SMILES notation for 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol?
The canonical SMILES for 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol is CCc1cccc(CC)c1-c1cc2c(C(O)CC(C)C)cn(-c3ccc(OC(F)(F)F)cc3)c2cn1.
What is the InChIKey of 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol?
The InChIKey is NXIUZGWWFSJEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O2/c1-5-19-8-7-9-20(6-2)28(19)25-15-23-24(27(35)14-18(3)4)17-34(26(23)16-33-25)21-10-12-22(13-11-21)36-29(30,31)32/h7-13,15-18,27,35H,5-6,14H2,1-4H3.
What are the key properties of 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol?
1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol has a molecular weight of 496.57 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,6-diethylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrrolo[2,3-c]pyridin-3-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 67152461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).