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

C22H22F3N7O2 — CID 25019990

IUPACmethyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-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(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C22H22F3N7O2/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/h7,9-13H,3-6H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyVVMLXCLJEVAMPG-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.19
Rot. Bonds4

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

methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 25019990) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-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)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID25019990
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Namemethyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-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(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1
InChIInChI=1S/C22H22F3N7O2/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/h7,9-13H,3-6H2,1-2H3,(H,27,28)(H,29,30,31)
InChIKeyVVMLXCLJEVAMPG-UHFFFAOYSA-N
XLogP4.19
TPSA119.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-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)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 25019990) is methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-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)-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)-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(-c3c[nH]c4ncc(C(F)(F)F)cc34)n2)CC1.
What is the InChIKey of methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is VVMLXCLJEVAMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/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/h7,9-13H,3-6H2,1-2H3,(H,27,28)(H,29,30,31).
What are the key properties of methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 473.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[5-cyano-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 25019990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).