ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate

C22H23FN4O5S — CID 139208035

IUPACethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C22H23FN4O5S/c1-3-32-22(28)26-33(29,30)27-10-7-14(8-11-27)19-13-18-16(6-9-24-21(18)25-19)17-12-15(23)4-5-20(17)31-2/h4-7,9,12-13H,3,8,10-11H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyKUIZXTKIHUHQND-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.46
Rot. Bonds6

About ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate

ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate (PubChem CID 139208035) has the molecular formula C22H23FN4O5S and a molecular weight of 474.51 g/mol. Its IUPAC name is ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate
PubChem CID139208035
Molecular FormulaC22H23FN4O5S
Molecular Weight474.51 g/mol
Exact Mass474.14
IUPAC Nameethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1
InChIInChI=1S/C22H23FN4O5S/c1-3-32-22(28)26-33(29,30)27-10-7-14(8-11-27)19-13-18-16(6-9-24-21(18)25-19)17-12-15(23)4-5-20(17)31-2/h4-7,9,12-13H,3,8,10-11H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyKUIZXTKIHUHQND-UHFFFAOYSA-N
XLogP3.46
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?
The IUPAC name of ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate (CID 139208035) is ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate.
What is the SMILES notation for ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?
The canonical SMILES for ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate is CCOC(=O)NS(=O)(=O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1.
What is the InChIKey of ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?
The InChIKey is KUIZXTKIHUHQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O5S/c1-3-32-22(28)26-33(29,30)27-10-7-14(8-11-27)19-13-18-16(6-9-24-21(18)25-19)17-12-15(23)4-5-20(17)31-2/h4-7,9,12-13H,3,8,10-11H2,1-2H3,(H,24,25)(H,26,28).
What are the key properties of ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate?
ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate has a molecular weight of 474.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]carbamate is sourced from PubChem (CID 139208035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).