1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one

C61H78F6N6O11 — CID 167431608

About 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one

1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one (PubChem CID 167431608) has the molecular formula C61H78F6N6O11 and a molecular weight of 1185.31 g/mol. Its IUPAC name is 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one
• PubChem CID: 167431608
• Molecular Formula: C61H78F6N6O11
• Molecular Weight: 1185.31 g/mol
• Exact Mass: 1184.56
• IUPAC Name: 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one
• SMILES: COc1ccc([C@@H]2CN(C(C(=O)C([C@H]3COC(C)(C)O3)N3C[C@@H](c4ccc(OC)c(OC5CN(c6ccc(CC(F)(F)F)cn6)C5)c4)[C@](C)([C@@H](C)O)C3)[C@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(CC(F)(F)F)cn2)C1
• InChI: InChI=1S/C61H78F6N6O11/c1-35(74)58(7)33-72(29-43(58)39-13-15-45(77-9)47(19-39)81-41-25-70(26-41)51-17-11-37(23-68-51)21-60(62,63)64)53(49-31-79-56(3,4)83-49)55(76)54(50-32-80-57(5,6)84-50)73-30-44(59(8,34-73)36(2)75)40-14-16-46(78-10)48(20-40)82-42-27-71(28-42)52-18-12-38(24-69-52)22-61(65,66)67/h11-20,23-24,35-36,41-44,49-50,53-54,74-75H,21-22,25-34H2,1-10H3/t35-,36-,43+,44+,49-,50-,53?,54?,58+,59+/m1/s1
• InChIKey: WMRZRECFXBJKQW-OREDFYKQSA-N
• XLogP: 8.12
• TPSA: 170.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.31
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one?

The IUPAC name of 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one (CID 167431608) is 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one.

What is the SMILES notation for 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one?

The canonical SMILES for 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one is COc1ccc([C@@H]2CN(C(C(=O)C([C@H]3COC(C)(C)O3)N3C[C@@H](c4ccc(OC)c(OC5CN(c6ccc(CC(F)(F)F)cn6)C5)c4)[C@](C)([C@@H](C)O)C3)[C@H]3COC(C)(C)O3)C[C@@]2(C)[C@@H](C)O)cc1OC1CN(c2ccc(CC(F)(F)F)cn2)C1.

What is the InChIKey of 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one?

The InChIKey is WMRZRECFXBJKQW-OREDFYKQSA-N. The full InChI is InChI=1S/C61H78F6N6O11/c1-35(74)58(7)33-72(29-43(58)39-13-15-45(77-9)47(19-39)81-41-25-70(26-41)51-17-11-37(23-68-51)21-60(62,63)64)53(49-31-79-56(3,4)83-49)55(76)54(50-32-80-57(5,6)84-50)73-30-44(59(8,34-73)36(2)75)40-14-16-46(78-10)48(20-40)82-42-27-71(28-42)52-18-12-38(24-69-52)22-61(65,66)67/h11-20,23-24,35-36,41-44,49-50,53-54,74-75H,21-22,25-34H2,1-10H3/t35-,36-,43+,44+,49-,50-,53?,54?,58+,59+/m1/s1.

What are the key properties of 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one?

1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one has a molecular weight of 1185.31 g/mol, XLogP of 8.12, 20 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-bis[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[1-[5-(2,2,2-trifluoroethyl)-2-pyridinyl]azetidin-3-yl]oxyphenyl]-3-methylpyrrolidin-1-yl]propan-2-one is sourced from PubChem (CID 167431608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).