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

C28H32N8O2 — CID 138491161

IUPAC(2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCC1
InChIInChI=1S/C28H32N8O2/c37-26(8-5-16-34-14-1-2-15-34)35-17-4-7-25(35)28(38)30-12-9-20-18-22-21(10-13-29-27(22)33-20)23-19-32-36-24(23)6-3-11-31-36/h3,5-6,8,10-11,13,18-19,25H,1-2,4,7,9,12,14-17H2,(H,29,33)(H,30,38)/b8-5+/t25-/m0/s1
InChIKeyBWDKJJRENSRLOR-AAHGLTIQSA-N
MW512.62 g/mol
LogP2.57
Rot. Bonds8

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

(2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide (PubChem CID 138491161) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is (2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide
PubChem CID138491161
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name(2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCC1
InChIInChI=1S/C28H32N8O2/c37-26(8-5-16-34-14-1-2-15-34)35-17-4-7-25(35)28(38)30-12-9-20-18-22-21(10-13-29-27(22)33-20)23-19-32-36-24(23)6-3-11-31-36/h3,5-6,8,10-11,13,18-19,25H,1-2,4,7,9,12,14-17H2,(H,29,33)(H,30,38)/b8-5+/t25-/m0/s1
InChIKeyBWDKJJRENSRLOR-AAHGLTIQSA-N
XLogP2.57
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 52.57
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 (2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide (CID 138491161) is (2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide is O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)/C=C/CN1CCCC1.
What is the InChIKey of (2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide?
The InChIKey is BWDKJJRENSRLOR-AAHGLTIQSA-N. The full InChI is InChI=1S/C28H32N8O2/c37-26(8-5-16-34-14-1-2-15-34)35-17-4-7-25(35)28(38)30-12-9-20-18-22-21(10-13-29-27(22)33-20)23-19-32-36-24(23)6-3-11-31-36/h3,5-6,8,10-11,13,18-19,25H,1-2,4,7,9,12,14-17H2,(H,29,33)(H,30,38)/b8-5+/t25-/m0/s1.
What are the key properties of (2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide?
(2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethyl]-1-[(E)-4-pyrrolidin-1-ylbut-2-enoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138491161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).