3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one

C76H71N21O6 — CID 138500275

About 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one

3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one (PubChem CID 138500275) has the molecular formula C76H71N21O6 and a molecular weight of 1374.54 g/mol. Its IUPAC name is 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one.

Molecular Properties

• Compound Name: 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one
• PubChem CID: 138500275
• Molecular Formula: C76H71N21O6
• Molecular Weight: 1374.54 g/mol
• Exact Mass: 1373.59
• IUPAC Name: 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one
• SMILES: C=CC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)cc(C4C[C@H](C(=O)N5CCC(c6cc7c(-c8cnn9ncccc89)c(C#CC(=O)N8CCC(C(=O)N9CCC(c%10cc%11c(-c%12cnn%13ncccc%12%13)ccnc%11[nH]%10)C9)CC8)cnc7[nH]6)C5)N(C(=O)C=C)C4)nc3[nH]2)C1
• InChI: InChI=1S/C76H71N21O6/c1-3-67(98)93-25-8-12-65(93)75(102)91-29-19-47(41-91)59-34-53-51(56-38-83-96-63(56)10-6-22-80-96)32-61(88-73(53)87-59)49-31-66(94(43-49)68(99)4-2)76(103)92-30-20-48(42-92)60-35-54-70(57-39-84-97-64(57)11-7-23-81-97)45(36-78-72(54)86-60)13-14-69(100)89-26-16-44(17-27-89)74(101)90-28-18-46(40-90)58-33-52-50(15-24-77-71(52)85-58)55-37-82-95-62(55)9-5-21-79-95/h3-7,9-11,15,21-24,32-39,44,46-49,65-66H,1-2,8,12,16-20,25-31,40-43H2,(H,77,85)(H,78,86)(H,87,88)/t46?,47?,48?,49?,65-,66-/m1/s1
• InChIKey: OROWWPBYZMJYAY-FETJVOATSA-N
• XLogP: 7.43
• TPSA: 298.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.54
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one?

The IUPAC name of 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one (CID 138500275) is 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one.

What is the SMILES notation for 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one?

The canonical SMILES for 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one is C=CC(=O)N1CCC[C@@H]1C(=O)N1CCC(c2cc3c(-c4cnn5ncccc45)cc(C4C[C@H](C(=O)N5CCC(c6cc7c(-c8cnn9ncccc89)c(C#CC(=O)N8CCC(C(=O)N9CCC(c%10cc%11c(-c%12cnn%13ncccc%12%13)ccnc%11[nH]%10)C9)CC8)cnc7[nH]6)C5)N(C(=O)C=C)C4)nc3[nH]2)C1.

What is the InChIKey of 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one?

The InChIKey is OROWWPBYZMJYAY-FETJVOATSA-N. The full InChI is InChI=1S/C76H71N21O6/c1-3-67(98)93-25-8-12-65(93)75(102)91-29-19-47(41-91)59-34-53-51(56-38-83-96-63(56)10-6-22-80-96)32-61(88-73(53)87-59)49-31-66(94(43-49)68(99)4-2)76(103)92-30-20-48(42-92)60-35-54-70(57-39-84-97-64(57)11-7-23-81-97)45(36-78-72(54)86-60)13-14-69(100)89-26-16-44(17-27-89)74(101)90-28-18-46(40-90)58-33-52-50(15-24-77-71(52)85-58)55-37-82-95-62(55)9-5-21-79-95/h3-7,9-11,15,21-24,32-39,44,46-49,65-66H,1-2,8,12,16-20,25-31,40-43H2,(H,77,85)(H,78,86)(H,87,88)/t46?,47?,48?,49?,65-,66-/m1/s1.

What are the key properties of 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one?

3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one has a molecular weight of 1374.54 g/mol, XLogP of 7.43, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[(2R)-1-prop-2-enoyl-4-[2-[1-[(2R)-1-prop-2-enoylpyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-6-yl]pyrrolidine-2-carbonyl]pyrrolidin-3-yl]-4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl]-1-[4-[3-(4-pyrazolo[1,5-b]pyridazin-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 138500275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).