methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C22H24F3N7O2 — CID 71084929

IUPACmethyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(C)Nc2ncc(C#N)c(C3CNc4ncc(C(F)(F)F)cc43)n2)CC1
InChIInChI=1S/C22H24F3N7O2/c1-12(13-3-5-32(6-4-13)21(33)34-2)30-20-29-9-14(8-26)18(31-20)17-11-28-19-16(17)7-15(10-27-19)22(23,24)25/h7,9-10,12-13,17H,3-6,11H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyYROSLDZHYXYSPZ-UHFFFAOYSA-N
MW475.48 g/mol
LogP3.60
Rot. Bonds4

About methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 71084929) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID71084929
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Namemethyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(C(C)Nc2ncc(C#N)c(C3CNc4ncc(C(F)(F)F)cc43)n2)CC1
InChIInChI=1S/C22H24F3N7O2/c1-12(13-3-5-32(6-4-13)21(33)34-2)30-20-29-9-14(8-26)18(31-20)17-11-28-19-16(17)7-15(10-27-19)22(23,24)25/h7,9-10,12-13,17H,3-6,11H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyYROSLDZHYXYSPZ-UHFFFAOYSA-N
XLogP3.60
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate 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 methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 71084929) is methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is COC(=O)N1CCC(C(C)Nc2ncc(C#N)c(C3CNc4ncc(C(F)(F)F)cc43)n2)CC1.
What is the InChIKey of methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is YROSLDZHYXYSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-12(13-3-5-32(6-4-13)21(33)34-2)30-20-29-9-14(8-26)18(31-20)17-11-28-19-16(17)7-15(10-27-19)22(23,24)25/h7,9-10,12-13,17H,3-6,11H2,1-2H3,(H,27,28)(H,29,30,31).
What are the key properties of methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 475.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71084929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).