3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

C49H54FN11O3 — CID 177355389

About 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione

3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (PubChem CID 177355389) has the molecular formula C49H54FN11O3 and a molecular weight of 864.04 g/mol. Its IUPAC name is 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
• PubChem CID: 177355389
• Molecular Formula: C49H54FN11O3
• Molecular Weight: 864.04 g/mol
• Exact Mass: 863.44
• IUPAC Name: 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione
• SMILES: C=C(/C=C1/CN(C(=O)c2ccc(C3=CCN(Cc4cc5c(-c6ccc(N)nc6)ccnc5n4C)CC3)nc2)CCN1)CN1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1
• InChI: InChI=1S/C49H54FN11O3/c1-31(28-59-18-12-32(13-19-59)40-6-5-36(24-42(40)50)56-44-8-10-46(62)57-48(44)63)23-37-29-61(22-17-52-37)49(64)35-3-7-43(54-27-35)33-14-20-60(21-15-33)30-38-25-41-39(11-16-53-47(41)58(38)2)34-4-9-45(51)55-26-34/h3-7,9,11,14,16,23-27,32,44,52,56H,1,8,10,12-13,15,17-22,28-30H2,2H3,(H2,51,55)(H,57,62,63)/b37-23-
• InChIKey: JIZMWMKAQLAYKG-RHKOWXKBSA-N
• XLogP: 5.62
• TPSA: 166.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.04
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione (CID 177355389) is 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is C=C(/C=C1/CN(C(=O)c2ccc(C3=CCN(Cc4cc5c(-c6ccc(N)nc6)ccnc5n4C)CC3)nc2)CCN1)CN1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2F)CC1.

What is the InChIKey of 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?

The InChIKey is JIZMWMKAQLAYKG-RHKOWXKBSA-N. The full InChI is InChI=1S/C49H54FN11O3/c1-31(28-59-18-12-32(13-19-59)40-6-5-36(24-42(40)50)56-44-8-10-46(62)57-48(44)63)23-37-29-61(22-17-52-37)49(64)35-3-7-43(54-27-35)33-14-20-60(21-15-33)30-38-25-41-39(11-16-53-47(41)58(38)2)34-4-9-45(51)55-26-34/h3-7,9,11,14,16,23-27,32,44,52,56H,1,8,10,12-13,15,17-22,28-30H2,2H3,(H2,51,55)(H,57,62,63)/b37-23-.

What are the key properties of 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione?

3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione has a molecular weight of 864.04 g/mol, XLogP of 5.62, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[(Z)-[4-[6-[1-[[4-(6-amino-3-pyridinyl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-3-carbonyl]piperazin-2-ylidene]methyl]prop-2-enyl]piperidin-4-yl]-3-fluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 177355389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).