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

C15H20F2N6O — CID 122432276

IUPACN-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCC(F)F)C1
InChIInChI=1S/C15H20F2N6O/c1-22(14-11-4-5-18-13(11)20-9-21-14)23-6-2-3-10(8-23)15(24)19-7-12(16)17/h4-5,9-10,12H,2-3,6-8H2,1H3,(H,19,24)(H,18,20,21)
InChIKeyBMTLWSYPNJYAHU-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.40
Rot. Bonds5

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

N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide (PubChem CID 122432276) has the molecular formula C15H20F2N6O and a molecular weight of 338.36 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide
PubChem CID122432276
Molecular FormulaC15H20F2N6O
Molecular Weight338.36 g/mol
Exact Mass338.17
IUPAC NameN-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCC(F)F)C1
InChIInChI=1S/C15H20F2N6O/c1-22(14-11-4-5-18-13(11)20-9-21-14)23-6-2-3-10(8-23)15(24)19-7-12(16)17/h4-5,9-10,12H,2-3,6-8H2,1H3,(H,19,24)(H,18,20,21)
InChIKeyBMTLWSYPNJYAHU-UHFFFAOYSA-N
XLogP1.40
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 122432269
4-[[(3R)-3-(2,2-difluoroethylcarbamoyl)piperidin-1-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155032793
N-methyl-N-[3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 122432229
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
N-(1-cyanoethyl)-4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]morpholine-2-carboxamide
CID 175123540
(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379
2-methylpropyl (3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 67361459
3-[(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-oxopropanenitrile
CID 134537158
2-(diethylamino)-1-[4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 155665697
tert-butyl 3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanoate
CID 152646104
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
CID 22282931
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide (CID 122432276) is N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide is CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)NCC(F)F)C1.
What is the InChIKey of N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide?
The InChIKey is BMTLWSYPNJYAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N6O/c1-22(14-11-4-5-18-13(11)20-9-21-14)23-6-2-3-10(8-23)15(24)19-7-12(16)17/h4-5,9-10,12H,2-3,6-8H2,1H3,(H,19,24)(H,18,20,21).
What are the key properties of N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide?
N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide has a molecular weight of 338.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-3-carboxamide is sourced from PubChem (CID 122432276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).