2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone

C20H19Cl2F3N6O — CID 118906828

IUPAC2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CNc1cc(Cl)cc(Cl)c1)N1C[C@@H](Nc2ncnc3[nH]ccc23)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C20H19Cl2F3N6O/c21-12-4-13(22)6-14(5-12)27-7-17(32)31-8-11(20(23,24)25)3-15(9-31)30-19-16-1-2-26-18(16)28-10-29-19/h1-2,4-6,10-11,15,27H,3,7-9H2,(H2,26,28,29,30)/t11-,15+/m1/s1
InChIKeyGLJKMTGCUNONQQ-ABAIWWIYSA-N
MW487.31 g/mol
LogP4.57
Rot. Bonds5

About 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone

2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 118906828) has the molecular formula C20H19Cl2F3N6O and a molecular weight of 487.31 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID118906828
Molecular FormulaC20H19Cl2F3N6O
Molecular Weight487.31 g/mol
Exact Mass486.09
IUPAC Name2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CNc1cc(Cl)cc(Cl)c1)N1C[C@@H](Nc2ncnc3[nH]ccc23)C[C@@H](C(F)(F)F)C1
InChIInChI=1S/C20H19Cl2F3N6O/c21-12-4-13(22)6-14(5-12)27-7-17(32)31-8-11(20(23,24)25)3-15(9-31)30-19-16-1-2-26-18(16)28-10-29-19/h1-2,4-6,10-11,15,27H,3,7-9H2,(H2,26,28,29,30)/t11-,15+/m1/s1
InChIKeyGLJKMTGCUNONQQ-ABAIWWIYSA-N
XLogP4.57
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3S)-3-aminopiperidin-1-yl]-2-(3,5-dichloroanilino)ethanone;2-(3,5-dichloroanilino)-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 158351651
2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906701
(2R)-2-(3,5-dichloroanilino)-1-[6-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1,4-oxazepan-4-yl]pentan-1-one
CID 56969864
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 126764270
1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 118115718
2-[(4-methylcyclohexyl)amino]-1-[(3S)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 56968326
3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carboxylic acid
CID 118116183
2-(4-chloroanilino)-1-[(3S)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 118906710
N-(azepan-3-yl)-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;tert-butyl 3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;tert-butyl 3-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepane-1-carboxylate;2-(3,5-dichloroanilino)-1-[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]azepan-1-yl]ethanone;2-(3,5-dichloroanilino)-1-[3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl]ethanone
CID 159209801
2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 123213176
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone (CID 118906828) is 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(CNc1cc(Cl)cc(Cl)c1)N1C[C@@H](Nc2ncnc3[nH]ccc23)C[C@@H](C(F)(F)F)C1.
What is the InChIKey of 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is GLJKMTGCUNONQQ-ABAIWWIYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N6O/c21-12-4-13(22)6-14(5-12)27-7-17(32)31-8-11(20(23,24)25)3-15(9-31)30-19-16-1-2-26-18(16)28-10-29-19/h1-2,4-6,10-11,15,27H,3,7-9H2,(H2,26,28,29,30)/t11-,15+/m1/s1.
What are the key properties of 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone?
2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 487.31 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 118906828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).