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

C51H50N14O5 — CID 138500250

IUPAC(2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)N2CCOC(c3cc4c(-c5cnn6ncccc56)c(C5CC[C@@H](C(=O)NC6CC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)N5C(=O)C=C)cnc4[nH]3)C2)C1
InChIInChI=1S/C51H50N14O5/c1-3-45(66)61-17-7-8-29(27-61)51(69)62-18-19-70-44(28-62)39-23-34-47(37-26-57-65-42(37)10-6-15-55-65)36(24-53-49(34)60-39)40-11-12-43(63(40)46(67)4-2)50(68)58-31-20-30(21-31)38-22-33-32(13-16-52-48(33)59-38)35-25-56-64-41(35)9-5-14-54-64/h3-6,9-10,13-16,22-26,29-31,40,43-44H,1-2,7-8,11-12,17-21,27-28H2,(H,52,59)(H,53,60)(H,58,68)/t29-,30?,31?,40?,43-,44?/m0/s1
InChIKeyCBNUFISSWMLREO-OCNFXMTJSA-N
MW939.05 g/mol
LogP5.46
Rot. Bonds10

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

(2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide (PubChem CID 138500250) has the molecular formula C51H50N14O5 and a molecular weight of 939.05 g/mol. Its IUPAC name is (2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide
PubChem CID138500250
Molecular FormulaC51H50N14O5
Molecular Weight939.05 g/mol
Exact Mass938.41
IUPAC Name(2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@H](C(=O)N2CCOC(c3cc4c(-c5cnn6ncccc56)c(C5CC[C@@H](C(=O)NC6CC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)N5C(=O)C=C)cnc4[nH]3)C2)C1
InChIInChI=1S/C51H50N14O5/c1-3-45(66)61-17-7-8-29(27-61)51(69)62-18-19-70-44(28-62)39-23-34-47(37-26-57-65-42(37)10-6-15-55-65)36(24-53-49(34)60-39)40-11-12-43(63(40)46(67)4-2)50(68)58-31-20-30(21-31)38-22-33-32(13-16-52-48(33)59-38)35-25-56-64-41(35)9-5-14-54-64/h3-6,9-10,13-16,22-26,29-31,40,43-44H,1-2,7-8,11-12,17-21,27-28H2,(H,52,59)(H,53,60)(H,58,68)/t29-,30?,31?,40?,43-,44?/m0/s1
InChIKeyCBNUFISSWMLREO-OCNFXMTJSA-N
XLogP5.46
TPSA217.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.05
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide (CID 138500250) is (2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide is C=CC(=O)N1CCC[C@H](C(=O)N2CCOC(c3cc4c(-c5cnn6ncccc56)c(C5CC[C@@H](C(=O)NC6CC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)C6)N5C(=O)C=C)cnc4[nH]3)C2)C1.
What is the InChIKey of (2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide?
The InChIKey is CBNUFISSWMLREO-OCNFXMTJSA-N. The full InChI is InChI=1S/C51H50N14O5/c1-3-45(66)61-17-7-8-29(27-61)51(69)62-18-19-70-44(28-62)39-23-34-47(37-26-57-65-42(37)10-6-15-55-65)36(24-53-49(34)60-39)40-11-12-43(63(40)46(67)4-2)50(68)58-31-20-30(21-31)38-22-33-32(13-16-52-48(33)59-38)35-25-56-64-41(35)9-5-14-54-64/h3-6,9-10,13-16,22-26,29-31,40,43-44H,1-2,7-8,11-12,17-21,27-28H2,(H,52,59)(H,53,60)(H,58,68)/t29-,30?,31?,40?,43-,44?/m0/s1.
What are the key properties of (2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide?
(2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide has a molecular weight of 939.05 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-prop-2-enoyl-5-[2-[4-[(3S)-1-prop-2-enoylpiperidine-3-carbonyl]morpholin-2-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)cyclobutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 138500250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).