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

C40H39N13O2 — CID 138500180

IUPAC(2S)-1-prop-2-enoyl-N-[2-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)c(C(C)NCCc3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)cnc2[nH]1
InChIInChI=1S/C40H39N13O2/c1-3-36(54)51-18-6-9-35(51)40(55)43-16-11-26-20-29-37(32-23-48-53-34(32)8-5-14-46-53)30(21-44-39(29)50-26)24(2)41-15-10-25-19-28-27(12-17-42-38(28)49-25)31-22-47-52-33(31)7-4-13-45-52/h3-5,7-8,12-14,17,19-24,35,41H,1,6,9-11,15-16,18H2,2H3,(H,42,49)(H,43,55)(H,44,50)/t24?,35-/m0/s1
InChIKeyVKYZXHZFNWRTBC-KMXYMDJGSA-N
MW733.84 g/mol
LogP4.59
Rot. Bonds12

About (2S)-1-prop-2-enoyl-N-[2-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-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-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 138500180) has the molecular formula C40H39N13O2 and a molecular weight of 733.84 g/mol. Its IUPAC name is (2S)-1-prop-2-enoyl-N-[2-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-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-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide
PubChem CID138500180
Molecular FormulaC40H39N13O2
Molecular Weight733.84 g/mol
Exact Mass733.33
IUPAC Name(2S)-1-prop-2-enoyl-N-[2-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)c(C(C)NCCc3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)cnc2[nH]1
InChIInChI=1S/C40H39N13O2/c1-3-36(54)51-18-6-9-35(51)40(55)43-16-11-26-20-29-37(32-23-48-53-34(32)8-5-14-46-53)30(21-44-39(29)50-26)24(2)41-15-10-25-19-28-27(12-17-42-38(28)49-25)31-22-47-52-33(31)7-4-13-45-52/h3-5,7-8,12-14,17,19-24,35,41H,1,6,9-11,15-16,18H2,2H3,(H,42,49)(H,43,55)(H,44,50)/t24?,35-/m0/s1
InChIKeyVKYZXHZFNWRTBC-KMXYMDJGSA-N
XLogP4.59
TPSA179.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.84
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-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-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-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-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide (CID 138500180) is (2S)-1-prop-2-enoyl-N-[2-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-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-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-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-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H]1C(=O)NCCc1cc2c(-c3cnn4ncccc34)c(C(C)NCCc3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)cnc2[nH]1.
What is the InChIKey of (2S)-1-prop-2-enoyl-N-[2-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is VKYZXHZFNWRTBC-KMXYMDJGSA-N. The full InChI is InChI=1S/C40H39N13O2/c1-3-36(54)51-18-6-9-35(51)40(55)43-16-11-26-20-29-37(32-23-48-53-34(32)8-5-14-46-53)30(21-44-39(29)50-26)24(2)41-15-10-25-19-28-27(12-17-42-38(28)49-25)31-22-47-52-33(31)7-4-13-45-52/h3-5,7-8,12-14,17,19-24,35,41H,1,6,9-11,15-16,18H2,2H3,(H,42,49)(H,43,55)(H,44,50)/t24?,35-/m0/s1.
What are the key properties of (2S)-1-prop-2-enoyl-N-[2-[4-pyrazolo[1,5-b]pyridazin-3-yl-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-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-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 733.84 g/mol, XLogP of 4.59, 12 rotatable bonds, 4 hydrogen bond donors, and 11 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-5-[1-[2-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)ethylamino]ethyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138500180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).