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

C24H25N7O2 — CID 138491219

IUPAC(2S)-1-(2-methylprop-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=C(C)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C24H25N7O2/c1-15(2)24(33)30-12-4-6-21(30)23(32)26-10-7-16-13-18-17(8-11-25-22(18)29-16)19-14-28-31-20(19)5-3-9-27-31/h3,5,8-9,11,13-14,21H,1,4,6-7,10,12H2,2H3,(H,25,29)(H,26,32)/t21-/m0/s1
InChIKeyBMFJNINKASGUDG-NRFANRHFSA-N
MW443.51 g/mol
LogP2.50
Rot. Bonds6

About (2S)-1-(2-methylprop-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-(2-methylprop-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 138491219) has the molecular formula C24H25N7O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is (2S)-1-(2-methylprop-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-(2-methylprop-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 CID138491219
Molecular FormulaC24H25N7O2
Molecular Weight443.51 g/mol
Exact Mass443.21
IUPAC Name(2S)-1-(2-methylprop-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=C(C)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1
InChIInChI=1S/C24H25N7O2/c1-15(2)24(33)30-12-4-6-21(30)23(32)26-10-7-16-13-18-17(8-11-25-22(18)29-16)19-14-28-31-20(19)5-3-9-27-31/h3,5,8-9,11,13-14,21H,1,4,6-7,10,12H2,2H3,(H,25,29)(H,26,32)/t21-/m0/s1
InChIKeyBMFJNINKASGUDG-NRFANRHFSA-N
XLogP2.50
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.50
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 (2S)-1-(2-methylprop-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-(2-methylprop-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 138491219) is (2S)-1-(2-methylprop-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-(2-methylprop-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-(2-methylprop-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=C(C)C(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1.
What is the InChIKey of (2S)-1-(2-methylprop-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 BMFJNINKASGUDG-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25N7O2/c1-15(2)24(33)30-12-4-6-21(30)23(32)26-10-7-16-13-18-17(8-11-25-22(18)29-16)19-14-28-31-20(19)5-3-9-27-31/h3,5,8-9,11,13-14,21H,1,4,6-7,10,12H2,2H3,(H,25,29)(H,26,32)/t21-/m0/s1.
What are the key properties of (2S)-1-(2-methylprop-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-(2-methylprop-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 443.51 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methylprop-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 138491219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).