1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one

C20H21N5O — CID 122421518

IUPAC1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2cnc3[nH]cc(-c4cccnc4)c3c2)C1
InChIInChI=1S/C20H21N5O/c1-2-19(26)25-8-4-6-15(13-25)24-16-9-17-18(12-23-20(17)22-11-16)14-5-3-7-21-10-14/h2-3,5,7,9-12,15,24H,1,4,6,8,13H2,(H,22,23)/t15-/m0/s1
InChIKeyBODPJMAMDHEMOB-HNNXBMFYSA-N
MW347.42 g/mol
LogP3.21
Rot. Bonds4

About 1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 122421518) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one
PubChem CID122421518
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](Nc2cnc3[nH]cc(-c4cccnc4)c3c2)C1
InChIInChI=1S/C20H21N5O/c1-2-19(26)25-8-4-6-15(13-25)24-16-9-17-18(12-23-20(17)22-11-16)14-5-3-7-21-10-14/h2-3,5,7,9-12,15,24H,1,4,6,8,13H2,(H,22,23)/t15-/m0/s1
InChIKeyBODPJMAMDHEMOB-HNNXBMFYSA-N
XLogP3.21
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.21
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

1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 122421833
1-[3-[[3-(3-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764958
1-[3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 146343865
5-methyl-3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 170012021
1-[3-(4-fluoroanilino)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 45251610
1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 146343844
N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide
CID 122421395
1-[3-[(5-ethenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]prop-2-en-1-one
CID 123219802
N-ethyl-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 122673913
methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide
CID 122421484
1-[(3R)-3-[[2-[[2-(deuteriomethyl)-1,3-dihydroisoindol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375405
pyrrolidin-1-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methanone
CID 58087868

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](Nc2cnc3[nH]cc(-c4cccnc4)c3c2)C1.
What is the InChIKey of 1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is BODPJMAMDHEMOB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-2-19(26)25-8-4-6-15(13-25)24-16-9-17-18(12-23-20(17)22-11-16)14-5-3-7-21-10-14/h2-3,5,7,9-12,15,24H,1,4,6,8,13H2,(H,22,23)/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122421518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).