[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone

C26H29F3N2O5 — CID 138473888

About [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone

[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone (PubChem CID 138473888) has the molecular formula C26H29F3N2O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone
• PubChem CID: 138473888
• Molecular Formula: C26H29F3N2O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone
• SMILES: COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1CCC(F)(F)CC1
• InChI: InChI=1S/C26H29F3N2O5/c1-33-23-21(34-15-17-7-9-25(28,29)10-8-17)6-5-20(30-23)24(32)31-12-11-26(22(14-31)35-16-36-26)18-3-2-4-19(27)13-18/h2-6,13,17,22H,7-12,14-16H2,1H3/t22-,26-/m1/s1
• InChIKey: MOBIQUHOMYZEKJ-ATIYNZHBSA-N
• XLogP: 4.55
• TPSA: 70.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone?

The IUPAC name of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone (CID 138473888) is [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone.

What is the SMILES notation for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone?

The canonical SMILES for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone is COc1nc(C(=O)N2CC[C@]3(c4cccc(F)c4)OCO[C@@H]3C2)ccc1OCC1CCC(F)(F)CC1.

What is the InChIKey of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone?

The InChIKey is MOBIQUHOMYZEKJ-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H29F3N2O5/c1-33-23-21(34-15-17-7-9-25(28,29)10-8-17)6-5-20(30-23)24(32)31-12-11-26(22(14-31)35-16-36-26)18-3-2-4-19(27)13-18/h2-6,13,17,22H,7-12,14-16H2,1H3/t22-,26-/m1/s1.

What are the key properties of [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone?

[(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone has a molecular weight of 506.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,7aR)-7a-(3-fluorophenyl)-3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyridin-5-yl]-[5-[(4,4-difluorocyclohexyl)methoxy]-6-methoxy-2-pyridinyl]methanone is sourced from PubChem (CID 138473888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).