1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole

C24H24FN5 — CID 166837867

IUPAC1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole
SMILESCCN1CC(C)(C)c2nc(-n3nnc4ccccc43)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C24H24FN5/c1-4-29-15-24(2,3)22-21(29)14-17(13-16-9-11-18(25)12-10-16)23(26-22)30-20-8-6-5-7-19(20)27-28-30/h5-12,14H,4,13,15H2,1-3H3
InChIKeyWCUFUBKXGDHGCU-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.66
Rot. Bonds4

About 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole

1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole (PubChem CID 166837867) has the molecular formula C24H24FN5 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole.

Molecular Properties

Compound Name1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole
PubChem CID166837867
Molecular FormulaC24H24FN5
Molecular Weight401.49 g/mol
Exact Mass401.20
IUPAC Name1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole
SMILESCCN1CC(C)(C)c2nc(-n3nnc4ccccc43)c(Cc3ccc(F)cc3)cc21
InChIInChI=1S/C24H24FN5/c1-4-29-15-24(2,3)22-21(29)14-17(13-16-9-11-18(25)12-10-16)23(26-22)30-20-8-6-5-7-19(20)27-28-30/h5-12,14H,4,13,15H2,1-3H3
InChIKeyWCUFUBKXGDHGCU-UHFFFAOYSA-N
XLogP4.66
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole?
The IUPAC name of 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole (CID 166837867) is 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole.
What is the SMILES notation for 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole?
The canonical SMILES for 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole is CCN1CC(C)(C)c2nc(-n3nnc4ccccc43)c(Cc3ccc(F)cc3)cc21.
What is the InChIKey of 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole?
The InChIKey is WCUFUBKXGDHGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5/c1-4-29-15-24(2,3)22-21(29)14-17(13-16-9-11-18(25)12-10-16)23(26-22)30-20-8-6-5-7-19(20)27-28-30/h5-12,14H,4,13,15H2,1-3H3.
What are the key properties of 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole?
1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole has a molecular weight of 401.49 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-5-yl]benzotriazole is sourced from PubChem (CID 166837867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).