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

C16H21F3N6O — CID 122432194

IUPACN-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21F3N6O/c1-23(9-16(17,18)19)15(26)11-4-3-7-25(8-11)24(2)14-12-5-6-20-13(12)21-10-22-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,21,22)
InChIKeyAXYBMFSIFBATAC-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.04
Rot. Bonds4

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

N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 122432194) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID122432194
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC NameN-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCN(CC(F)(F)F)C(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21F3N6O/c1-23(9-16(17,18)19)15(26)11-4-3-7-25(8-11)24(2)14-12-5-6-20-13(12)21-10-22-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,21,22)
InChIKeyAXYBMFSIFBATAC-UHFFFAOYSA-N
XLogP2.04
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 122432194) is N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.
What is the SMILES notation for N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is CN(CC(F)(F)F)C(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is AXYBMFSIFBATAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-23(9-16(17,18)19)15(26)11-4-3-7-25(8-11)24(2)14-12-5-6-20-13(12)21-10-22-14/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,21,22).
What are the key properties of N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 370.38 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 122432194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).