ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

C22H25F3N6O3 — CID 71548840

IUPACethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCCOC(=O)Nc1cnc2[nH]cc(-c3cncc(NC(C(=O)NCC(F)(F)F)C(C)C)c3)c2c1
InChIInChI=1S/C22H25F3N6O3/c1-4-34-21(33)31-15-6-16-17(10-28-19(16)27-9-15)13-5-14(8-26-7-13)30-18(12(2)3)20(32)29-11-22(23,24)25/h5-10,12,18,30H,4,11H2,1-3H3,(H,27,28)(H,29,32)(H,31,33)
InChIKeyNJYDSVFWIVTXKY-UHFFFAOYSA-N
MW478.48 g/mol
LogP4.31
Rot. Bonds8

About ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate

ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (PubChem CID 71548840) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
PubChem CID71548840
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Nameethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate
SMILESCCOC(=O)Nc1cnc2[nH]cc(-c3cncc(NC(C(=O)NCC(F)(F)F)C(C)C)c3)c2c1
InChIInChI=1S/C22H25F3N6O3/c1-4-34-21(33)31-15-6-16-17(10-28-19(16)27-9-15)13-5-14(8-26-7-13)30-18(12(2)3)20(32)29-11-22(23,24)25/h5-10,12,18,30H,4,11H2,1-3H3,(H,27,28)(H,29,32)(H,31,33)
InChIKeyNJYDSVFWIVTXKY-UHFFFAOYSA-N
XLogP4.31
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]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-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The IUPAC name of ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate (CID 71548840) is ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate.
What is the SMILES notation for ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The canonical SMILES for ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is CCOC(=O)Nc1cnc2[nH]cc(-c3cncc(NC(C(=O)NCC(F)(F)F)C(C)C)c3)c2c1.
What is the InChIKey of ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
The InChIKey is NJYDSVFWIVTXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-4-34-21(33)31-15-6-16-17(10-28-19(16)27-9-15)13-5-14(8-26-7-13)30-18(12(2)3)20(32)29-11-22(23,24)25/h5-10,12,18,30H,4,11H2,1-3H3,(H,27,28)(H,29,32)(H,31,33).
What are the key properties of ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate?
ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate has a molecular weight of 478.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[5-[[3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]carbamate is sourced from PubChem (CID 71548840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).