N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide

C20H19N5O2 — CID 118265385

IUPACN-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(N3CC(NC(=O)c4ccccc4)C3)cc12
InChIInChI=1S/C20H19N5O2/c21-18(26)7-6-14-9-22-19-17(14)8-16(10-23-19)25-11-15(12-25)24-20(27)13-4-2-1-3-5-13/h1-10,15H,11-12H2,(H2,21,26)(H,22,23)(H,24,27)/b7-6+
InChIKeyLJRZUONFDPWZNG-VOTSOKGWSA-N
MW361.41 g/mol
LogP1.68
Rot. Bonds5

About N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide

N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide (PubChem CID 118265385) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide
PubChem CID118265385
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC NameN-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(N3CC(NC(=O)c4ccccc4)C3)cc12
InChIInChI=1S/C20H19N5O2/c21-18(26)7-6-14-9-22-19-17(14)8-16(10-23-19)25-11-15(12-25)24-20(27)13-4-2-1-3-5-13/h1-10,15H,11-12H2,(H2,21,26)(H,22,23)(H,24,27)/b7-6+
InChIKeyLJRZUONFDPWZNG-VOTSOKGWSA-N
XLogP1.68
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-benzyl-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 118264157
(E)-3-[5-[4-[(1R,3S)-3-methylcyclopentanecarbonyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705577
(E)-3-[5-[4-(3-hydroxybutanoyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267975
3-fluoropropyl 4-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 118267505
(E)-3-[5-(3,4-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 122705584
(E)-4-[5-[4-[(2R)-2-hydroxypropanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]but-3-en-2-one
CID 122705642
3-[5-(6-piperidin-1-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 123739902
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69010992
(E)-3-[5-[4-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118264194
(E)-3-[5-(6-morpholin-4-yl-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267720
4-[3-(3-amino-3-oxoprop-1-enyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-hydroxypropyl)benzamide
CID 123843608
(E)-3-[5-[4-(1-methylimidazole-2-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 118267327

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide?
The IUPAC name of N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide (CID 118265385) is N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide.
What is the SMILES notation for N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide?
The canonical SMILES for N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide is NC(=O)/C=C/c1c[nH]c2ncc(N3CC(NC(=O)c4ccccc4)C3)cc12.
What is the InChIKey of N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide?
The InChIKey is LJRZUONFDPWZNG-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H19N5O2/c21-18(26)7-6-14-9-22-19-17(14)8-16(10-23-19)25-11-15(12-25)24-20(27)13-4-2-1-3-5-13/h1-10,15H,11-12H2,(H2,21,26)(H,22,23)(H,24,27)/b7-6+.
What are the key properties of N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide?
N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide has a molecular weight of 361.41 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(E)-3-amino-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]benzamide is sourced from PubChem (CID 118265385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).