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

C21H22N4O — CID 122421833

IUPAC1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N(C)c2cnc3[nH]cc(-c4ccccc4)c3c2)C1
InChIInChI=1S/C21H22N4O/c1-3-20(26)25-10-9-16(14-25)24(2)17-11-18-19(13-23-21(18)22-12-17)15-7-5-4-6-8-15/h3-8,11-13,16H,1,9-10,14H2,2H3,(H,22,23)/t16-/m0/s1
InChIKeyBWLDSOJVKAGMIR-INIZCTEOSA-N
MW346.43 g/mol
LogP3.45
Rot. Bonds4

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

1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 122421833) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID122421833
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](N(C)c2cnc3[nH]cc(-c4ccccc4)c3c2)C1
InChIInChI=1S/C21H22N4O/c1-3-20(26)25-10-9-16(14-25)24(2)17-11-18-19(13-23-21(18)22-12-17)15-7-5-4-6-8-15/h3-8,11-13,16H,1,9-10,14H2,2H3,(H,22,23)/t16-/m0/s1
InChIKeyBWLDSOJVKAGMIR-INIZCTEOSA-N
XLogP3.45
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-methyl-3-[2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazin-7-yl]benzamide
CID 118115742
5-(2-methoxy-4-pyridinyl)-3-[methyl-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1H-pyridin-2-one
CID 118251041
[3-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-piperazin-1-ylmethanone
CID 141325162
1-[3-[[3-(3-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764958
N-methyl-N-[1-[3-(6-oxo-1H-pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]prop-2-enamide
CID 122421882
1-[3-[[2-[[(3R)-1-(3-fluorophenyl)piperidin-3-yl]amino]-4-pyridinyl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
CID 171539765
1-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 175306660
(2R)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-4-prop-2-enoyl-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
CID 158086245
3-(3-fluoro-2-methylphenyl)-1-methyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]urea
CID 172889531
benzyl 4-[[methyl-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 11620807

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 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) is 1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](N(C)c2cnc3[nH]cc(-c4ccccc4)c3c2)C1.
What is the InChIKey of 1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is BWLDSOJVKAGMIR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O/c1-3-20(26)25-10-9-16(14-25)24(2)17-11-18-19(13-23-21(18)22-12-17)15-7-5-4-6-8-15/h3-8,11-13,16H,1,9-10,14H2,2H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 346.43 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[methyl-(3-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122421833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).