N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide

C21H23N5O — CID 122421395

IUPACN-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N(C)[C@H]1CCCN(c2cnc3[nH]cc(-c4ccncc4)c3c2)C1
InChIInChI=1S/C21H23N5O/c1-3-20(27)25(2)16-5-4-10-26(14-16)17-11-18-19(13-24-21(18)23-12-17)15-6-8-22-9-7-15/h3,6-9,11-13,16H,1,4-5,10,14H2,2H3,(H,23,24)/t16-/m0/s1
InChIKeyZYLLTQDHWGTPOC-INIZCTEOSA-N
MW361.45 g/mol
LogP3.24
Rot. Bonds4

About N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide

N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide (PubChem CID 122421395) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide
PubChem CID122421395
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC NameN-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N(C)[C@H]1CCCN(c2cnc3[nH]cc(-c4ccncc4)c3c2)C1
InChIInChI=1S/C21H23N5O/c1-3-20(27)25(2)16-5-4-10-26(14-16)17-11-18-19(13-24-21(18)23-12-17)15-6-8-22-9-7-15/h3,6-9,11-13,16H,1,4-5,10,14H2,2H3,(H,23,24)/t16-/m0/s1
InChIKeyZYLLTQDHWGTPOC-INIZCTEOSA-N
XLogP3.24
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
N-methyl-N-[1-(3-pyrazin-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]prop-2-enamide
CID 122421765
5-(3-iodopyrrolidin-1-yl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 122432943
N-methyl-N-(1-pyridin-3-ylpyrrolidin-3-yl)prop-2-enamide
CID 170551154
methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide
CID 122421484
1-[1-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]but-3-en-2-one
CID 148596599
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
N-[4-[3-(2-ethyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[(3R)-3-hydroxypiperidin-1-yl]-2-pyridinyl]prop-2-enamide
CID 162187338
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
2-hydroxy-N,N-dimethyl-2-[5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]acetamide
CID 59824883
N-[3-(3-aminopyrrolidin-1-yl)-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]prop-2-enamide
CID 122421551
methyl-[1-[3-[5-(methylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]azetidin-3-yl]cyanamide
CID 122421446

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide?
The IUPAC name of 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) is N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide is C=CC(=O)N(C)[C@H]1CCCN(c2cnc3[nH]cc(-c4ccncc4)c3c2)C1.
What is the InChIKey of N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide?
The InChIKey is ZYLLTQDHWGTPOC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23N5O/c1-3-20(27)25(2)16-5-4-10-26(14-16)17-11-18-19(13-24-21(18)23-12-17)15-6-8-22-9-7-15/h3,6-9,11-13,16H,1,4-5,10,14H2,2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide?
N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide has a molecular weight of 361.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3S)-1-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)piperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 122421395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).