4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C29H32FN7OS — CID 143483095

About 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 143483095) has the molecular formula C29H32FN7OS and a molecular weight of 545.69 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• PubChem CID: 143483095
• Molecular Formula: C29H32FN7OS
• Molecular Weight: 545.69 g/mol
• Exact Mass: 545.24
• IUPAC Name: 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide
• SMILES: C=CC1(F)CCN(CCNC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ccnc4[nH]3)CC2)CC1
• InChI: InChI=1S/C29H32FN7OS/c1-2-29(30)8-14-36(15-9-29)16-11-32-28(38)37-12-6-20(7-13-37)25-18-22-23(5-10-31-27(22)35-25)34-21-3-4-24-26(17-21)39-19-33-24/h2-6,10,17-19H,1,7-9,11-16H2,(H,32,38)(H2,31,34,35)
• InChIKey: LDCROBSNJDXTST-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 89.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.69
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 143483095) is 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is C=CC1(F)CCN(CCNC(=O)N2CC=C(c3cc4c(Nc5ccc6ncsc6c5)ccnc4[nH]3)CC2)CC1.

What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

The InChIKey is LDCROBSNJDXTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7OS/c1-2-29(30)8-14-36(15-9-29)16-11-32-28(38)37-12-6-20(7-13-37)25-18-22-23(5-10-31-27(22)35-25)34-21-3-4-24-26(17-21)39-19-33-24/h2-6,10,17-19H,1,7-9,11-16H2,(H,32,38)(H2,31,34,35).

What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide?

4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(1,3-benzothiazol-6-ylamino)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[2-(4-ethenyl-4-fluoropiperidin-1-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 143483095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).