N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide

C26H22N6O2 — CID 122421634

IUPACN-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C26H22N6O2/c1-4-24(33)31-21-8-17(7-18(9-21)20-13-30-32(2)15-20)19-10-22-23(14-29-26(22)28-12-19)16-5-6-27-25(11-16)34-3/h4-15H,1H2,2-3H3,(H,28,29)(H,31,33)
InChIKeyWHAUQJYARSMXIR-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.83
Rot. Bonds6

About N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide

N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide (PubChem CID 122421634) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
PubChem CID122421634
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC NameN-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)cc(-c2cnn(C)c2)c1
InChIInChI=1S/C26H22N6O2/c1-4-24(33)31-21-8-17(7-18(9-21)20-13-30-32(2)15-20)19-10-22-23(14-29-26(22)28-12-19)16-5-6-27-25(11-16)34-3/h4-15H,1H2,2-3H3,(H,28,29)(H,31,33)
InChIKeyWHAUQJYARSMXIR-UHFFFAOYSA-N
XLogP4.83
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide (CID 122421634) is N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cnc3[nH]cc(-c4ccnc(OC)c4)c3c2)cc(-c2cnn(C)c2)c1.
What is the InChIKey of N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?
The InChIKey is WHAUQJYARSMXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-4-24(33)31-21-8-17(7-18(9-21)20-13-30-32(2)15-20)19-10-22-23(14-29-26(22)28-12-19)16-5-6-27-25(11-16)34-3/h4-15H,1H2,2-3H3,(H,28,29)(H,31,33).
What are the key properties of N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide?
N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide has a molecular weight of 450.50 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 122421634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).