4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide

C23H23N7O3 — CID 138500066

IUPAC4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide
SMILESC=CC(=O)N1CCOC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIInChI=1S/C23H23N7O3/c1-2-21(31)29-10-11-33-20(14-29)23(32)25-8-5-15-12-17-16(6-9-24-22(17)28-15)18-13-27-30-19(18)4-3-7-26-30/h2-4,6-7,9,12-13,20H,1,5,8,10-11,14H2,(H,24,28)(H,25,32)
InChIKeyJWFHLKYEXFYAEN-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.34
Rot. Bonds6

About 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide

4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide (PubChem CID 138500066) has the molecular formula C23H23N7O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide
PubChem CID138500066
Molecular FormulaC23H23N7O3
Molecular Weight445.48 g/mol
Exact Mass445.19
IUPAC Name4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide
SMILESC=CC(=O)N1CCOC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIInChI=1S/C23H23N7O3/c1-2-21(31)29-10-11-33-20(14-29)23(32)25-8-5-15-12-17-16(6-9-24-22(17)28-15)18-13-27-30-19(18)4-3-7-26-30/h2-4,6-7,9,12-13,20H,1,5,8,10-11,14H2,(H,24,28)(H,25,32)
InChIKeyJWFHLKYEXFYAEN-UHFFFAOYSA-N
XLogP1.34
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide?
The IUPAC name of 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide (CID 138500066) is 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide.
What is the SMILES notation for 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide?
The canonical SMILES for 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide is C=CC(=O)N1CCOC(C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1.
What is the InChIKey of 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide?
The InChIKey is JWFHLKYEXFYAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O3/c1-2-21(31)29-10-11-33-20(14-29)23(32)25-8-5-15-12-17-16(6-9-24-22(17)28-15)18-13-27-30-19(18)4-3-7-26-30/h2-4,6-7,9,12-13,20H,1,5,8,10-11,14H2,(H,24,28)(H,25,32).
What are the key properties of 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide?
4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]morpholine-2-carboxamide is sourced from PubChem (CID 138500066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).