1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone

C35H50F4N7O5P — CID 170704637

About 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone

1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone (PubChem CID 170704637) has the molecular formula C35H50F4N7O5P and a molecular weight of 755.79 g/mol. Its IUPAC name is 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone
• PubChem CID: 170704637
• Molecular Formula: C35H50F4N7O5P
• Molecular Weight: 755.79 g/mol
• Exact Mass: 755.35
• IUPAC Name: 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone
• SMILES: CCOP(=O)(CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2C[C@H](C)[C@@H](c2nc(N)cc(C)c2C(F)(F)F)C3)C1)OCC
• InChI: InChI=1S/C35H50F4N7O5P/c1-6-50-52(48,51-7-2)19-29(47)45-12-9-24(18-45)44(5)32-26-13-21(3)25(31-30(35(37,38)39)22(4)14-28(40)42-31)15-27(26)41-33(43-32)49-20-34-10-8-11-46(34)17-23(36)16-34/h14,21,23-25H,6-13,15-20H2,1-5H3,(H2,40,42)/t21-,23+,24+,25-,34-/m0/s1
• InChIKey: YCSSGGWNGQUBOX-MNZVDJRRSA-N
• XLogP: 5.56
• TPSA: 136.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.79
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone?

The IUPAC name of 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone (CID 170704637) is 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone.

What is the SMILES notation for 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone?

The canonical SMILES for 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone is CCOP(=O)(CC(=O)N1CC[C@@H](N(C)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2C[C@H](C)[C@@H](c2nc(N)cc(C)c2C(F)(F)F)C3)C1)OCC.

What is the InChIKey of 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone?

The InChIKey is YCSSGGWNGQUBOX-MNZVDJRRSA-N. The full InChI is InChI=1S/C35H50F4N7O5P/c1-6-50-52(48,51-7-2)19-29(47)45-12-9-24(18-45)44(5)32-26-13-21(3)25(31-30(35(37,38)39)22(4)14-28(40)42-31)15-27(26)41-33(43-32)49-20-34-10-8-11-46(34)17-23(36)16-34/h14,21,23-25H,6-13,15-20H2,1-5H3,(H2,40,42)/t21-,23+,24+,25-,34-/m0/s1.

What are the key properties of 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone?

1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone has a molecular weight of 755.79 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-methylamino]pyrrolidin-1-yl]-2-diethoxyphosphorylethanone is sourced from PubChem (CID 170704637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).