1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one

C16H19FN4O — CID 170117075

IUPAC1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Nc2ccnc3[nH]ccc23)[C@H](F)C[C@H]1C
InChIInChI=1S/C16H19FN4O/c1-3-15(22)21-9-14(12(17)8-10(21)2)20-13-5-7-19-16-11(13)4-6-18-16/h3-7,10,12,14H,1,8-9H2,2H3,(H2,18,19,20)/t10-,12-,14-/m1/s1
InChIKeyMXVYCFNDPKVXJT-MPKXVKKWSA-N
MW302.35 g/mol
LogP2.49
Rot. Bonds3

About 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one

1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (PubChem CID 170117075) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
PubChem CID170117075
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](Nc2ccnc3[nH]ccc23)[C@H](F)C[C@H]1C
InChIInChI=1S/C16H19FN4O/c1-3-15(22)21-9-14(12(17)8-10(21)2)20-13-5-7-19-16-11(13)4-6-18-16/h3-7,10,12,14H,1,8-9H2,2H3,(H2,18,19,20)/t10-,12-,14-/m1/s1
InChIKeyMXVYCFNDPKVXJT-MPKXVKKWSA-N
XLogP2.49
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(2S)-2-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 155177833
1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
CID 175800471
1-[2-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
CID 175800495
1-[(3S,5R)-3-methyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 118115718
propan-2-yl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595525
[(2R,4R)-2,4-dimethylpiperidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-4-yl)methanone
CID 166268751
1-[(5R)-3-hydroxy-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]prop-2-en-1-one
CID 126764270
4-[(6-methyl-1-prop-2-enoylpiperidin-3-yl)methylamino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 175800621
1-[(2S,5R)-2-methyl-5-[[3-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 177243128
N-[[1-prop-2-enoyl-5-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-2-yl]methyl]acetamide
CID 122683205
1-[(2S,5R)-5-[[2-[(1-cyclopentylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidin-1-yl]prop-2-en-1-one
CID 142615148
1-[(2S,4R)-4-[[2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 156807365

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one (CID 170117075) is 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](Nc2ccnc3[nH]ccc23)[C@H](F)C[C@H]1C.
What is the InChIKey of 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is MXVYCFNDPKVXJT-MPKXVKKWSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-3-15(22)21-9-14(12(17)8-10(21)2)20-13-5-7-19-16-11(13)4-6-18-16/h3-7,10,12,14H,1,8-9H2,2H3,(H2,18,19,20)/t10-,12-,14-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one?
1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 302.35 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-4-fluoro-2-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170117075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).