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

C19H24N4O — CID 175800541

IUPAC1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](CNc2ccnc3[nH]c(C4CC4)cc23)C1
InChIInChI=1S/C19H24N4O/c1-2-18(24)23-9-3-4-13(12-23)11-21-16-7-8-20-19-15(16)10-17(22-19)14-5-6-14/h2,7-8,10,13-14H,1,3-6,9,11-12H2,(H2,20,21,22)/t13-/m1/s1
InChIKeyWFESXYUZAXKSME-CYBMUJFWSA-N
MW324.43 g/mol
LogP3.28
Rot. Bonds5

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

1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175800541) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID175800541
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H](CNc2ccnc3[nH]c(C4CC4)cc23)C1
InChIInChI=1S/C19H24N4O/c1-2-18(24)23-9-3-4-13(12-23)11-21-16-7-8-20-19-15(16)10-17(22-19)14-5-6-14/h2,7-8,10,13-14H,1,3-6,9,11-12H2,(H2,20,21,22)/t13-/m1/s1
InChIKeyWFESXYUZAXKSME-CYBMUJFWSA-N
XLogP3.28
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[[3-(cyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 146343865
1-[3-[[6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 132764396
1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
CID 175800471
1-[3-[3-(2-hydroxyphenyl)-7H-pyrrolo[2,3-c]pyridazin-6-yl]piperidin-1-yl]prop-2-en-1-one
CID 177023632
1-[3-[[3-(1-methylcyclopropanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 146343844
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
CID 166410489
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-[(3S)-3-[[2-(3-chloroanilino)-5-fluoropyrimidin-4-yl]methyl]piperidin-1-yl]prop-2-en-1-one
CID 129012892
1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]piperidine-3-carboxamide
CID 138491082
1-[4-[4-(3-chloro-4-fluoroanilino)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]-2-(methylamino)ethanone
CID 143483053
2-cyclopropyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 170958818
1-[3-[1-(1,3-thiazol-2-ylamino)isoquinolin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 132770986

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one (CID 175800541) is 1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](CNc2ccnc3[nH]c(C4CC4)cc23)C1.
What is the InChIKey of 1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is WFESXYUZAXKSME-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H24N4O/c1-2-18(24)23-9-3-4-13(12-23)11-21-16-7-8-20-19-15(16)10-17(22-19)14-5-6-14/h2,7-8,10,13-14H,1,3-6,9,11-12H2,(H2,20,21,22)/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 324.43 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175800541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).