1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C20H21F3N6O — CID 122432269

IUPAC1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H21F3N6O/c1-28(18-16-7-8-24-17(16)25-12-26-18)29-9-3-4-13(11-29)19(30)27-15-6-2-5-14(10-15)20(21,22)23/h2,5-8,10,12-13H,3-4,9,11H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyFBFMDNUNQSDUPO-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.68
Rot. Bonds4

About 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 122432269) has the molecular formula C20H21F3N6O and a molecular weight of 418.42 g/mol. Its IUPAC name is 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID122432269
Molecular FormulaC20H21F3N6O
Molecular Weight418.42 g/mol
Exact Mass418.17
IUPAC Name1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C20H21F3N6O/c1-28(18-16-7-8-24-17(16)25-12-26-18)29-9-3-4-13(11-29)19(30)27-15-6-2-5-14(10-15)20(21,22)23/h2,5-8,10,12-13H,3-4,9,11H2,1H3,(H,27,30)(H,24,25,26)
InChIKeyFBFMDNUNQSDUPO-UHFFFAOYSA-N
XLogP3.68
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841
(3S)-1-(2,2-dimethylpropanoyl)-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 94857474
N-[3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 874898
(3R)-1-[3-(trifluoromethyl)benzoyl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 94082199
N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 122432229
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 124564664
(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 95369349
[9-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-azaspiro[5.5]undecan-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 139511269
1-(dimethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 19062300
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
1-(4-methylpiperidin-1-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 20911382

Frequently Asked Questions

What is the IUPAC name of 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 122432269) is 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is FBFMDNUNQSDUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O/c1-28(18-16-7-8-24-17(16)25-12-26-18)29-9-3-4-13(11-29)19(30)27-15-6-2-5-14(10-15)20(21,22)23/h2,5-8,10,12-13H,3-4,9,11H2,1H3,(H,27,30)(H,24,25,26).
What are the key properties of 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 122432269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).