[3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate

C21H24FN3O2 — CID 174535919

IUPAC[3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate
SMILESCc1[nH]c2c(C(Cc3ccc(F)cc3)C(C)(C)OC(N)=O)ccnc2c1C
InChIInChI=1S/C21H24FN3O2/c1-12-13(2)25-19-16(9-10-24-18(12)19)17(21(3,4)27-20(23)26)11-14-5-7-15(22)8-6-14/h5-10,17,25H,11H2,1-4H3,(H2,23,26)
InChIKeyYMYMMLWGWWLQAD-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.52
Rot. Bonds5

About [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate

[3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate (PubChem CID 174535919) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate
PubChem CID174535919
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC Name[3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate
SMILESCc1[nH]c2c(C(Cc3ccc(F)cc3)C(C)(C)OC(N)=O)ccnc2c1C
InChIInChI=1S/C21H24FN3O2/c1-12-13(2)25-19-16(9-10-24-18(12)19)17(21(3,4)27-20(23)26)11-14-5-7-15(22)8-6-14/h5-10,17,25H,11H2,1-4H3,(H2,23,26)
InChIKeyYMYMMLWGWWLQAD-UHFFFAOYSA-N
XLogP4.52
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate?
The IUPAC name of [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate (CID 174535919) is [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate.
What is the SMILES notation for [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate?
The canonical SMILES for [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate is Cc1[nH]c2c(C(Cc3ccc(F)cc3)C(C)(C)OC(N)=O)ccnc2c1C.
What is the InChIKey of [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate?
The InChIKey is YMYMMLWGWWLQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-12-13(2)25-19-16(9-10-24-18(12)19)17(21(3,4)27-20(23)26)11-14-5-7-15(22)8-6-14/h5-10,17,25H,11H2,1-4H3,(H2,23,26).
What are the key properties of [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate?
[3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate has a molecular weight of 369.44 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dimethyl-1H-pyrrolo[3,2-b]pyridin-7-yl)-4-(4-fluorophenyl)-2-methylbutan-2-yl] carbamate is sourced from PubChem (CID 174535919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).