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

C19H20ClFN6O — CID 118906701

IUPAC2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESO=C(CNc1cc(F)cc(Cl)c1)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20ClFN6O/c20-12-6-13(21)8-15(7-12)23-9-17(28)27-5-1-2-14(10-27)26-19-16-3-4-22-18(16)24-11-25-19/h3-4,6-8,11,14,23H,1-2,5,9-10H2,(H2,22,24,25,26)/t14-/m1/s1
InChIKeyOZNJUCROAHDWJX-CQSZACIVSA-N
MW402.86 g/mol
LogP3.27
Rot. Bonds5

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

2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (PubChem CID 118906701) has the molecular formula C19H20ClFN6O and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
PubChem CID118906701
Molecular FormulaC19H20ClFN6O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
SMILESO=C(CNc1cc(F)cc(Cl)c1)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C19H20ClFN6O/c20-12-6-13(21)8-15(7-12)23-9-17(28)27-5-1-2-14(10-27)26-19-16-3-4-22-18(16)24-11-25-19/h3-4,6-8,11,14,23H,1-2,5,9-10H2,(H2,22,24,25,26)/t14-/m1/s1
InChIKeyOZNJUCROAHDWJX-CQSZACIVSA-N
XLogP3.27
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.86
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-(3,5-dichloroanilino)-1-[(3S,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-5-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118906828
2-(3-chloro-5-fluoroanilino)-N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 124564697
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
2-(2-piperidin-1-ylsulfonylanilino)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone
CID 123213176
2-(3,5-difluoroanilino)-N-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 51001507
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
CID 122568954
(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 67969330
1-(3,5-dichloroanilino)-3-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]propan-2-one
CID 148848863
(Z)-2-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidine-1-carbonyl]pent-2-enenitrile
CID 118115901

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone (CID 118906701) is 2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is O=C(CNc1cc(F)cc(Cl)c1)N1CCC[C@@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of 2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
The InChIKey is OZNJUCROAHDWJX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20ClFN6O/c20-12-6-13(21)8-15(7-12)23-9-17(28)27-5-1-2-14(10-27)26-19-16-3-4-22-18(16)24-11-25-19/h3-4,6-8,11,14,23H,1-2,5,9-10H2,(H2,22,24,25,26)/t14-/m1/s1.
What are the key properties of 2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone?
2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone has a molecular weight of 402.86 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluoroanilino)-1-[(3R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 118906701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).