3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride

C39H49ClF8N8O6S — CID 164984923

About 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride

3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride (PubChem CID 164984923) has the molecular formula C39H49ClF8N8O6S and a molecular weight of 945.37 g/mol. Its IUPAC name is 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride.

Molecular Properties

• Compound Name: 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride
• PubChem CID: 164984923
• Molecular Formula: C39H49ClF8N8O6S
• Molecular Weight: 945.37 g/mol
• Exact Mass: 944.31
• IUPAC Name: 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride
• SMILES: CC1NCC1(F)F.COC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCC4(F)F)C[C@@H]12.COC(=O)CC1[C@H]2CN(c3nc(S(C)(=O)=O)nc4c3CCC4(F)F)C[C@@H]12.Cl
• InChI: InChI=1S/C19H22F4N4O2.C16H19F2N3O4S.C4H7F2N.ClH/c1-9-19(22,23)8-27(9)17-24-15-10(3-4-18(15,20)21)16(25-17)26-6-12-11(13(12)7-26)5-14(28)29-2;1-25-12(22)5-9-10-6-21(7-11(9)10)14-8-3-4-16(17,18)13(8)19-15(20-14)26(2,23)24;1-3-4(5,6)2-7-3;/h9,11-13H,3-8H2,1-2H3;9-11H,3-7H2,1-2H3;3,7H,2H2,1H3;1H/t9?,11?,12-,13+;9?,10-,11+
• InChIKey: ZCBYJRAGDFZGCS-WNWZKWNCSA-N
• XLogP: 4.80
• TPSA: 160.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.37
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride?

The IUPAC name of 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride (CID 164984923) is 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride.

What is the SMILES notation for 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride?

The canonical SMILES for 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride is CC1NCC1(F)F.COC(=O)CC1[C@H]2CN(c3nc(N4CC(F)(F)C4C)nc4c3CCC4(F)F)C[C@@H]12.COC(=O)CC1[C@H]2CN(c3nc(S(C)(=O)=O)nc4c3CCC4(F)F)C[C@@H]12.Cl.

What is the InChIKey of 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride?

The InChIKey is ZCBYJRAGDFZGCS-WNWZKWNCSA-N. The full InChI is InChI=1S/C19H22F4N4O2.C16H19F2N3O4S.C4H7F2N.ClH/c1-9-19(22,23)8-27(9)17-24-15-10(3-4-18(15,20)21)16(25-17)26-6-12-11(13(12)7-26)5-14(28)29-2;1-25-12(22)5-9-10-6-21(7-11(9)10)14-8-3-4-16(17,18)13(8)19-15(20-14)26(2,23)24;1-3-4(5,6)2-7-3;/h9,11-13H,3-8H2,1-2H3;9-11H,3-7H2,1-2H3;3,7H,2H2,1H3;1H/t9?,11?,12-,13+;9?,10-,11+;;.

What are the key properties of 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride?

3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride has a molecular weight of 945.37 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride is sourced from PubChem (CID 164984923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).