4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide

C27H25N5O2 — CID 165179286

IUPAC4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC(c2ccnc3[nH]cc(-c4ccc(C(=O)Nc5ccccn5)cc4)c23)CC1
InChIInChI=1S/C27H25N5O2/c1-2-24(33)32-15-11-19(12-16-32)21-10-14-29-26-25(21)22(17-30-26)18-6-8-20(9-7-18)27(34)31-23-5-3-4-13-28-23/h2-10,13-14,17,19H,1,11-12,15-16H2,(H,29,30)(H,28,31,34)
InChIKeyDYJJMEDAKUWOIO-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.77
Rot. Bonds5

About 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide

4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 165179286) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide
PubChem CID165179286
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1CCC(c2ccnc3[nH]cc(-c4ccc(C(=O)Nc5ccccn5)cc4)c23)CC1
InChIInChI=1S/C27H25N5O2/c1-2-24(33)32-15-11-19(12-16-32)21-10-14-29-26-25(21)22(17-30-26)18-6-8-20(9-7-18)27(34)31-23-5-3-4-13-28-23/h2-10,13-14,17,19H,1,11-12,15-16H2,(H,29,30)(H,28,31,34)
InChIKeyDYJJMEDAKUWOIO-UHFFFAOYSA-N
XLogP4.77
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.77
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-[4-[5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperidin-1-yl]prop-2-en-1-one
CID 175306660
4-[4-amino-1-(1-prop-2-enoylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
CID 118696689
4-[4-amino-7-chloro-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521503
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 159978615
4-[5,8-dimethyl-3-(1-prop-2-enoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 135337923
4-[4-amino-7-cyano-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521314
3-amino-2-(1-prop-2-enoylpiperidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307452
4-[8-(1-formylpiperidin-3-yl)quinazolin-5-yl]-N-pyridin-2-ylbenzamide
CID 166829125
4-[7-chloro-1-[[(3S)-1-prop-2-enoylpiperidin-3-yl]methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521324
4-[7-chloro-1-[(1-prop-2-enoylpiperidin-3-yl)methyl]pyrazolo[4,3-c]pyridin-3-yl]-N-pyridin-2-ylbenzamide
CID 134521325
4-[4-amino-7-chloro-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[4,5-c]pyridin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
CID 146524150
1-[3-[[3-(3-phenoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 86764958

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide (CID 165179286) is 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CCC(c2ccnc3[nH]cc(-c4ccc(C(=O)Nc5ccccn5)cc4)c23)CC1.
What is the InChIKey of 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is DYJJMEDAKUWOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-2-24(33)32-15-11-19(12-16-32)21-10-14-29-26-25(21)22(17-30-26)18-6-8-20(9-7-18)27(34)31-23-5-3-4-13-28-23/h2-10,13-14,17,19H,1,11-12,15-16H2,(H,29,30)(H,28,31,34).
What are the key properties of 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide?
4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 451.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-prop-2-enoylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 165179286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).