7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine

C26H24ClFN4O2 — CID 164933571

About 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine

7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine (PubChem CID 164933571) has the molecular formula C26H24ClFN4O2 and a molecular weight of 478.96 g/mol. Its IUPAC name is 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine.

Molecular Properties

• Compound Name: 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine
• PubChem CID: 164933571
• Molecular Formula: C26H24ClFN4O2
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.16
• IUPAC Name: 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3cc(Cl)c(N)nc3c1F)=C[C@H]2n1ccc2cccnc21
• InChI: InChI=1S/C26H24ClFN4O2/c1-26(2)33-22-17(8-6-14-5-7-16-12-18(27)24(29)31-21(16)20(14)28)13-19(23(22)34-26)32-11-9-15-4-3-10-30-25(15)32/h3-5,7,9-13,19,22-23H,6,8H2,1-2H3,(H2,29,31)/t19-,22-,23+/m1/s1
• InChIKey: ATZLVKGXMVKXJM-PTUXOGIPSA-N
• XLogP: 5.59
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
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 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine?

The IUPAC name of 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine (CID 164933571) is 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine.

What is the SMILES notation for 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine?

The canonical SMILES for 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine is CC1(C)O[C@@H]2[C@H](O1)C(CCc1ccc3cc(Cl)c(N)nc3c1F)=C[C@H]2n1ccc2cccnc21.

What is the InChIKey of 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine?

The InChIKey is ATZLVKGXMVKXJM-PTUXOGIPSA-N. The full InChI is InChI=1S/C26H24ClFN4O2/c1-26(2)33-22-17(8-6-14-5-7-16-12-18(27)24(29)31-21(16)20(14)28)13-19(23(22)34-26)32-11-9-15-4-3-10-30-25(15)32/h3-5,7,9-13,19,22-23H,6,8H2,1-2H3,(H2,29,31)/t19-,22-,23+/m1/s1.

What are the key properties of 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine?

7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine has a molecular weight of 478.96 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3aR,6R,6aS)-2,2-dimethyl-6-pyrrolo[2,3-b]pyridin-1-yl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-chloro-8-fluoroquinolin-2-amine is sourced from PubChem (CID 164933571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).