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

C23H23N7O2 — CID 138491159

IUPAC(2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C23H23N7O2/c1-2-21(31)29-12-4-6-20(29)23(32)25-10-7-15-13-17-16(8-11-24-22(17)28-15)18-14-27-30-19(18)5-3-9-26-30/h2-3,5,8-9,11,13-14,20H,1,4,6-7,10,12H2,(H,24,28)(H,25,32)/t20-/m0/s1
InChIKeyJEGFRLPVXLIISK-FQEVSTJZSA-N
MW429.48 g/mol
LogP2.11
Rot. Bonds6

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

(2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 138491159) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID138491159
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name(2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C23H23N7O2/c1-2-21(31)29-12-4-6-20(29)23(32)25-10-7-15-13-17-16(8-11-24-22(17)28-15)18-14-27-30-19(18)5-3-9-26-30/h2-3,5,8-9,11,13-14,20H,1,4,6-7,10,12H2,(H,24,28)(H,25,32)/t20-/m0/s1
InChIKeyJEGFRLPVXLIISK-FQEVSTJZSA-N
XLogP2.11
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide (CID 138491159) is (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is JEGFRLPVXLIISK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23N7O2/c1-2-21(31)29-12-4-6-20(29)23(32)25-10-7-15-13-17-16(8-11-24-22(17)28-15)18-14-27-30-19(18)5-3-9-26-30/h2-3,5,8-9,11,13-14,20H,1,4,6-7,10,12H2,(H,24,28)(H,25,32)/t20-/m0/s1.
What are the key properties of (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide?
(2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-prop-2-enoyl-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138491159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).