N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one

C94H117F12N33O6 — CID 157071513

IUPACN-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one
SMILESCN(CC(F)(F)F)C(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC#N)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC(F)(F)F)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC(F)(F)F)C1.N#CCCC(=O)C1CCCN(Nc2ncnc3[nH]ccc23)C1.O=C(CCC(F)(F)F)C1CCCN(Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21F3N6O.2C16H20F3N5O.C16H20N6O.C15H18F3N5O.C15H18N6O/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;2*1-23(15-12-5-7-20-14(12)21-10-22-15)24-8-2-3-11(9-24)13(25)4-6-16(17,18)19;1-21(16-13-6-8-18-15(13)19-11-20-16)22-9-3-4-12(10-22)14(23)5-2-7-17;16-15(17,18)5-3-12(24)10-2-1-7-23(8-10)22-14-11-4-6-19-13(11)20-9-21-14;16-6-1-4-13(22)11-3-2-8-21(9-11)20-15-12-5-7-17-14(12)18-10-19-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,21,22);2*5,7,10-11H,2-4,6,8-9H2,1H3,(H,20,21,22);6,8,11-12H,2-5,9-10H2,1H3,(H,18,19,20);4,6,9-10H,1-3,5,7-8H2,(H2,19,20,21,22);5,7,10-11H,1-4,8-9H2,(H2,17,18,19,20)
InChIKeyACMIIZPLZQGMNL-UHFFFAOYSA-N
MW2033.17 g/mol
LogP14.58
Rot. Bonds29

About N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one

N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one (PubChem CID 157071513) has the molecular formula C94H117F12N33O6 and a molecular weight of 2033.17 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;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one.

Molecular Properties

Compound NameN-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one
PubChem CID157071513
Molecular FormulaC94H117F12N33O6
Molecular Weight2033.17 g/mol
Exact Mass2031.97
IUPAC NameN-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one
SMILESCN(CC(F)(F)F)C(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC#N)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC(F)(F)F)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC(F)(F)F)C1.N#CCCC(=O)C1CCCN(Nc2ncnc3[nH]ccc23)C1.O=C(CCC(F)(F)F)C1CCCN(Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H21F3N6O.2C16H20F3N5O.C16H20N6O.C15H18F3N5O.C15H18N6O/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;2*1-23(15-12-5-7-20-14(12)21-10-22-15)24-8-2-3-11(9-24)13(25)4-6-16(17,18)19;1-21(16-13-6-8-18-15(13)19-11-20-16)22-9-3-4-12(10-22)14(23)5-2-7-17;16-15(17,18)5-3-12(24)10-2-1-7-23(8-10)22-14-11-4-6-19-13(11)20-9-21-14;16-6-1-4-13(22)11-3-2-8-21(9-11)20-15-12-5-7-17-14(12)18-10-19-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,21,22);2*5,7,10-11H,2-4,6,8-9H2,1H3,(H,20,21,22);6,8,11-12H,2-5,9-10H2,1H3,(H,18,19,20);4,6,9-10H,1-3,5,7-8H2,(H2,19,20,21,22);5,7,10-11H,1-4,8-9H2,(H2,17,18,19,20)
InChIKeyACMIIZPLZQGMNL-UHFFFAOYSA-N
XLogP14.58
TPSA459.12 Ų
H-Bond Donors8
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002033.17
LogP ≤ 514.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1032

Analyze N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one?
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;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one (CID 157071513) is N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one.
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;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one?
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;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one is CN(CC(F)(F)F)C(=O)C1CCCN(N(C)c2ncnc3[nH]ccc23)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC#N)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC(F)(F)F)C1.CN(c1ncnc2[nH]ccc12)N1CCCC(C(=O)CCC(F)(F)F)C1.N#CCCC(=O)C1CCCN(Nc2ncnc3[nH]ccc23)C1.O=C(CCC(F)(F)F)C1CCCN(Nc2ncnc3[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;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one?
The InChIKey is ACMIIZPLZQGMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O.2C16H20F3N5O.C16H20N6O.C15H18F3N5O.C15H18N6O/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;2*1-23(15-12-5-7-20-14(12)21-10-22-15)24-8-2-3-11(9-24)13(25)4-6-16(17,18)19;1-21(16-13-6-8-18-15(13)19-11-20-16)22-9-3-4-12(10-22)14(23)5-2-7-17;16-15(17,18)5-3-12(24)10-2-1-7-23(8-10)22-14-11-4-6-19-13(11)20-9-21-14;16-6-1-4-13(22)11-3-2-8-21(9-11)20-15-12-5-7-17-14(12)18-10-19-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,20,21,22);2*5,7,10-11H,2-4,6,8-9H2,1H3,(H,20,21,22);6,8,11-12H,2-5,9-10H2,1H3,(H,18,19,20);4,6,9-10H,1-3,5,7-8H2,(H2,19,20,21,22);5,7,10-11H,1-4,8-9H2,(H2,17,18,19,20).
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;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one?
N-methyl-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one has a molecular weight of 2033.17 g/mol, XLogP of 14.58, 29 rotatable bonds, 8 hydrogen bond donors, and 32 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;4-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]-4-oxobutanenitrile;4-oxo-4-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butanenitrile;bis(4,4,4-trifluoro-1-[1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-3-yl]butan-1-one);4,4,4-trifluoro-1-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-3-yl]butan-1-one is sourced from PubChem (CID 157071513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).