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

C15H19F3N6O — CID 122432200

IUPAC(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CCC[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C15H19F3N6O/c1-23(13-11-4-5-19-12(11)21-9-22-13)24-6-2-3-10(7-24)14(25)20-8-15(16,17)18/h4-5,9-10H,2-3,6-8H2,1H3,(H,20,25)(H,19,21,22)/t10-/m1/s1
InChIKeyYLZUWAQFDDIFRW-SNVBAGLBSA-N
MW356.35 g/mol
LogP1.70
Rot. Bonds4

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

(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (PubChem CID 122432200) has the molecular formula C15H19F3N6O and a molecular weight of 356.35 g/mol. Its IUPAC name is (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
PubChem CID122432200
Molecular FormulaC15H19F3N6O
Molecular Weight356.35 g/mol
Exact Mass356.16
IUPAC Name(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CCC[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C15H19F3N6O/c1-23(13-11-4-5-19-12(11)21-9-22-13)24-6-2-3-10(7-24)14(25)20-8-15(16,17)18/h4-5,9-10H,2-3,6-8H2,1H3,(H,20,25)(H,19,21,22)/t10-/m1/s1
InChIKeyYLZUWAQFDDIFRW-SNVBAGLBSA-N
XLogP1.70
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide (CID 122432200) is (3R)-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 (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is CN(c1ncnc2[nH]ccc12)N1CCC[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
The InChIKey is YLZUWAQFDDIFRW-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19F3N6O/c1-23(13-11-4-5-19-12(11)21-9-22-13)24-6-2-3-10(7-24)14(25)20-8-15(16,17)18/h4-5,9-10H,2-3,6-8H2,1H3,(H,20,25)(H,19,21,22)/t10-/m1/s1.
What are the key properties of (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide?
(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide has a molecular weight of 356.35 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide is sourced from PubChem (CID 122432200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).