N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide

C120H145F8N17O13 — CID 161075461

About N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide

N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide (PubChem CID 161075461) has the molecular formula C120H145F8N17O13 and a molecular weight of 2185.57 g/mol. Its IUPAC name is N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide
• PubChem CID: 161075461
• Molecular Formula: C120H145F8N17O13
• Molecular Weight: 2185.57 g/mol
• Exact Mass: 2184.11
• IUPAC Name: N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide
• SMILES: C[C@H](CC(=O)[C@H](CC(=O)N1CCCC1C1CC1)NC(=O)C1CC2(C1)CC(F)(F)C2)c1nc2c(F)cccc2[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@H]1c1ccccc1)NC(=O)C1CC2(COC2)C1)c1nc2c(F)cccc2[nH]1.Cc1cccc2[nH]c(C3(CC(=O)[C@H](CC(=O)N4CCCC4C4CC4)NC(=O)C4CC5(C4)CC(F)(F)C5)CC3)nc12.Cc1cccc2[nH]c(C3(NC(=O)[C@@H](CC(=O)N4CCCC[C@H]4C)NC(=O)C4CC5(C4)CC(F)(F)C5)CC3)nc12
• InChI: InChI=1S/C31H38F2N4O3.C31H35FN4O4.C29H35F3N4O3.C29H37F2N5O3/c1-18-4-2-5-21-26(18)36-28(35-21)30(9-10-30)15-24(38)22(12-25(39)37-11-3-6-23(37)19-7-8-19)34-27(40)20-13-29(14-20)16-31(32,33)17-29;1-19(29-33-23-10-5-9-22(32)28(23)35-29)13-26(37)24(34-30(39)21-15-31(16-21)17-40-18-31)14-27(38)36-12-6-11-25(36)20-7-3-2-4-8-20;1-16(26-33-20-5-2-4-19(30)25(20)35-26)10-23(37)21(11-24(38)36-9-3-6-22(36)17-7-8-17)34-27(39)18-12-28(13-18)14-29(31,32)15-28;1-17-6-5-8-20-23(17)34-26(33-20)28(9-10-28)35-25(39)21(12-22(37)36-11-4-3-7-18(36)2)32-24(38)19-13-27(14-19)15-29(30,31)16-27/h2,4-5,19-20,22-23H,3,6-17H2,1H3,(H,34,40)(H,35,36);2-5,7-10,19,21,24-25H,6,11-18H2,1H3,(H,33,35)(H,34,39);2,4-5,16-18,21-22H,3,6-15H2,1H3,(H,33,35)(H,34,39);5-6,8,18-19,21H,3-4,7,9-16H2,1-2H3,(H,32,38)(H,33,34)(H,35,39)/t22-,23?;19-,24+,25+;16-,21+,22?;18-,21-/m0111/s1
• InChIKey: UFFAHKJKIRLOSA-JYRXQLHLSA-N
• XLogP: 18.34
• TPSA: 401.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.57
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

The IUPAC name of N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide (CID 161075461) is N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide.

What is the SMILES notation for N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

The canonical SMILES for N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide is C[C@H](CC(=O)[C@H](CC(=O)N1CCCC1C1CC1)NC(=O)C1CC2(C1)CC(F)(F)C2)c1nc2c(F)cccc2[nH]1.C[C@H](CC(=O)[C@H](CC(=O)N1CCC[C@H]1c1ccccc1)NC(=O)C1CC2(COC2)C1)c1nc2c(F)cccc2[nH]1.Cc1cccc2[nH]c(C3(CC(=O)[C@H](CC(=O)N4CCCC4C4CC4)NC(=O)C4CC5(C4)CC(F)(F)C5)CC3)nc12.Cc1cccc2[nH]c(C3(NC(=O)[C@@H](CC(=O)N4CCCC[C@H]4C)NC(=O)C4CC5(C4)CC(F)(F)C5)CC3)nc12.

What is the InChIKey of N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

The InChIKey is UFFAHKJKIRLOSA-JYRXQLHLSA-N. The full InChI is InChI=1S/C31H38F2N4O3.C31H35FN4O4.C29H35F3N4O3.C29H37F2N5O3/c1-18-4-2-5-21-26(18)36-28(35-21)30(9-10-30)15-24(38)22(12-25(39)37-11-3-6-23(37)19-7-8-19)34-27(40)20-13-29(14-20)16-31(32,33)17-29;1-19(29-33-23-10-5-9-22(32)28(23)35-29)13-26(37)24(34-30(39)21-15-31(16-21)17-40-18-31)14-27(38)36-12-6-11-25(36)20-7-3-2-4-8-20;1-16(26-33-20-5-2-4-19(30)25(20)35-26)10-23(37)21(11-24(38)36-9-3-6-22(36)17-7-8-17)34-27(39)18-12-28(13-18)14-29(31,32)15-28;1-17-6-5-8-20-23(17)34-26(33-20)28(9-10-28)35-25(39)21(12-22(37)36-11-4-3-7-18(36)2)32-24(38)19-13-27(14-19)15-29(30,31)16-27/h2,4-5,19-20,22-23H,3,6-17H2,1H3,(H,34,40)(H,35,36);2-5,7-10,19,21,24-25H,6,11-18H2,1H3,(H,33,35)(H,34,39);2,4-5,16-18,21-22H,3,6-15H2,1H3,(H,33,35)(H,34,39);5-6,8,18-19,21H,3-4,7,9-16H2,1-2H3,(H,32,38)(H,33,34)(H,35,39)/t22-,23?;19-,24+,25+;16-,21+,22?;18-,21-/m0111/s1.

What are the key properties of N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide?

N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide has a molecular weight of 2185.57 g/mol, XLogP of 18.34, 34 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6R)-1-(2-cyclopropylpyrrolidin-1-yl)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxoheptan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;N-[(3S)-1-(2-cyclopropylpyrrolidin-1-yl)-5-[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]-1,4-dioxopentan-3-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide;2,2-difluoro-N-[(2R)-1-[[1-(4-methyl-1H-benzimidazol-2-yl)cyclopropyl]amino]-4-[(2R)-2-methylpiperidin-1-yl]-1,4-dioxobutan-2-yl]spiro[3.3]heptane-6-carboxamide;N-[(3S,6R)-6-(4-fluoro-1H-benzimidazol-2-yl)-1,4-dioxo-1-[(2S)-2-phenylpyrrolidin-1-yl]heptan-3-yl]-2-oxaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 161075461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).