1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

C20H24N4O2 — CID 146343844

IUPAC1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ccnc3[nH]cc(C(=O)C4(C)CC4)c23)C1
InChIInChI=1S/C20H24N4O2/c1-3-16(25)24-10-4-5-13(12-24)23-15-6-9-21-19-17(15)14(11-22-19)18(26)20(2)7-8-20/h3,6,9,11,13H,1,4-5,7-8,10,12H2,2H3,(H2,21,22,23)
InChIKeyYTDMMKQKYRCXJU-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.13
Rot. Bonds5

About 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 146343844) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID146343844
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(Nc2ccnc3[nH]cc(C(=O)C4(C)CC4)c23)C1
InChIInChI=1S/C20H24N4O2/c1-3-16(25)24-10-4-5-13(12-24)23-15-6-9-21-19-17(15)14(11-22-19)18(26)20(2)7-8-20/h3,6,9,11,13H,1,4-5,7-8,10,12H2,2H3,(H2,21,22,23)
InChIKeyYTDMMKQKYRCXJU-UHFFFAOYSA-N
XLogP3.13
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylic acid
CID 146343855
1-[3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 146343865
(1-methylcyclopropyl)-[4-[[(3R)-piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone;hydrochloride
CID 146343769
1-[3-[[3-(3-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764958
tert-butyl (3R)-3-[[3-(cyclopentanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 146361942
ethyl 4-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 146361932
1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 123219802
1-[3-[(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one;methoxymethane
CID 153403468
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-ethyl-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673913
N-(1-prop-2-enoylpiperidin-3-yl)acetamide
CID 60949044
1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 122421518

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 146343844) is 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(Nc2ccnc3[nH]cc(C(=O)C4(C)CC4)c23)C1.
What is the InChIKey of 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YTDMMKQKYRCXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-3-16(25)24-10-4-5-13(12-24)23-15-6-9-21-19-17(15)14(11-22-19)18(26)20(2)7-8-20/h3,6,9,11,13H,1,4-5,7-8,10,12H2,2H3,(H2,21,22,23).
What are the key properties of 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one?
1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 352.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146343844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).