[(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone

C66H66N20O4 — CID 138500317

IUPAC[(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone
SMILESNCc1cc2c(-c3cnn4ncccc34)cc(/C=C/C(O)N3CCC[C@@H]3C(=O)N3CCC(c4cc5c(-c6cnn7ncccc67)cc(/C=C/C(O)N6CCC[C@H]6C(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)CC6)nc5[nH]4)CC3)nc2[nH]1
InChIInChI=1S/C66H66N20O4/c67-35-43-32-47-45(51-37-73-85-56(51)7-2-21-70-85)30-41(75-63(47)77-43)11-13-60(87)82-24-4-10-59(82)66(90)81-28-18-40(19-29-81)54-34-49-46(52-38-74-86-57(52)8-3-22-71-86)31-42(76-64(49)79-54)12-14-61(88)83-25-5-9-58(83)65(89)80-26-16-39(17-27-80)53-33-48-44(15-23-68-62(48)78-53)50-36-72-84-55(50)6-1-20-69-84/h1-3,6-8,11-15,20-23,30-34,36-40,58-61,87-88H,4-5,9-10,16-19,24-29,35,67H2,(H,68,78)(H,75,77)(H,76,79)/b13-11+,14-12+/t58-,59+,60?,61?/m0/s1
InChIKeyRXTDMEYJCJLCSK-QWFQCRIDSA-N
MW1203.39 g/mol
LogP7.31
Rot. Bonds14

About [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone

[(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone (PubChem CID 138500317) has the molecular formula C66H66N20O4 and a molecular weight of 1203.39 g/mol. Its IUPAC name is [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone
PubChem CID138500317
Molecular FormulaC66H66N20O4
Molecular Weight1203.39 g/mol
Exact Mass1202.56
IUPAC Name[(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone
SMILESNCc1cc2c(-c3cnn4ncccc34)cc(/C=C/C(O)N3CCC[C@@H]3C(=O)N3CCC(c4cc5c(-c6cnn7ncccc67)cc(/C=C/C(O)N6CCC[C@H]6C(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)CC6)nc5[nH]4)CC3)nc2[nH]1
InChIInChI=1S/C66H66N20O4/c67-35-43-32-47-45(51-37-73-85-56(51)7-2-21-70-85)30-41(75-63(47)77-43)11-13-60(87)82-24-4-10-59(82)66(90)81-28-18-40(19-29-81)54-34-49-46(52-38-74-86-57(52)8-3-22-71-86)31-42(76-64(49)79-54)12-14-61(88)83-25-5-9-58(83)65(89)80-26-16-39(17-27-80)53-33-48-44(15-23-68-62(48)78-53)50-36-72-84-55(50)6-1-20-69-84/h1-3,6-8,11-15,20-23,30-34,36-40,58-61,87-88H,4-5,9-10,16-19,24-29,35,67H2,(H,68,78)(H,75,77)(H,76,79)/b13-11+,14-12+/t58-,59+,60?,61?/m0/s1
InChIKeyRXTDMEYJCJLCSK-QWFQCRIDSA-N
XLogP7.31
TPSA290.19 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001203.39
LogP ≤ 57.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone (CID 138500317) is [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone is NCc1cc2c(-c3cnn4ncccc34)cc(/C=C/C(O)N3CCC[C@@H]3C(=O)N3CCC(c4cc5c(-c6cnn7ncccc67)cc(/C=C/C(O)N6CCC[C@H]6C(=O)N6CCC(c7cc8c(-c9cnn%10ncccc9%10)ccnc8[nH]7)CC6)nc5[nH]4)CC3)nc2[nH]1.
What is the InChIKey of [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone?
The InChIKey is RXTDMEYJCJLCSK-QWFQCRIDSA-N. The full InChI is InChI=1S/C66H66N20O4/c67-35-43-32-47-45(51-37-73-85-56(51)7-2-21-70-85)30-41(75-63(47)77-43)11-13-60(87)82-24-4-10-59(82)66(90)81-28-18-40(19-29-81)54-34-49-46(52-38-74-86-57(52)8-3-22-71-86)31-42(76-64(49)79-54)12-14-61(88)83-25-5-9-58(83)65(89)80-26-16-39(17-27-80)53-33-48-44(15-23-68-62(48)78-53)50-36-72-84-55(50)6-1-20-69-84/h1-3,6-8,11-15,20-23,30-34,36-40,58-61,87-88H,4-5,9-10,16-19,24-29,35,67H2,(H,68,78)(H,75,77)(H,76,79)/b13-11+,14-12+/t58-,59+,60?,61?/m0/s1.
What are the key properties of [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone?
[(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone has a molecular weight of 1203.39 g/mol, XLogP of 7.31, 14 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(E)-3-[2-(aminomethyl)-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]-1-hydroxyprop-2-enyl]pyrrolidin-2-yl]-[4-[6-[(E)-3-hydroxy-3-[(2S)-2-[4-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carbonyl]pyrrolidin-1-yl]prop-1-enyl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 138500317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).