5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile

C104H97ClF6N16O12S2 — CID 167602551

About 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile

5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile (PubChem CID 167602551) has the molecular formula C104H97ClF6N16O12S2 and a molecular weight of 1976.59 g/mol. Its IUPAC name is 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile
• PubChem CID: 167602551
• Molecular Formula: C104H97ClF6N16O12S2
• Molecular Weight: 1976.59 g/mol
• Exact Mass: 1974.65
• IUPAC Name: 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile
• SMILES: CCN(C)S(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F.COC(=O)C[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(CS(C)(=O)=O)c2F)n1.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Cc1ccc2ncn(C)c(=O)c2c1.O=C1CCc2c(cccc2Oc2ccc3c(c2)[C@H]2[C@@H](O3)[C@@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)N1
• InChI: InChI=1S/C29H27N3O2.C26H18F3N3O3.C25H23F2N5O3S.C24H29ClFN5O4S/c1-19-8-9-21(15-27(33)22-6-5-7-24(16-22)29(2,3)17-30)13-23(19)12-20-10-11-26-25(14-20)28(34)32(4)18-31-26;27-26(28,29)12-4-7-17-18(10-12)32-25(31-17)23-22-15-11-13(5-8-20(15)35-24(22)23)34-19-3-1-2-16-14(19)6-9-21(33)30-16;1-3-32(2)36(34,35)13-15-6-7-20(26)21(22(15)27)23(33)19-12-31-25-18(19)8-16(9-30-25)17-10-28-24(29-11-17)14-4-5-14;1-14(2)31-12-19(20-6-7-27-24(29-20)28-11-15(3)8-21(32)35-4)23(30-31)18-10-17(25)9-16(22(18)26)13-36(5,33)34/h5-11,13-14,16,18H,12,15H2,1-4H3;1-5,7-8,10-11,22-24H,6,9H2,(H,30,33)(H,31,32);6-12,14H,3-5,13H2,1-2H3,(H,30,31);6-7,9-10,12,14-15H,8,11,13H2,1-5H3,(H,27,28,29)/t;22-,23-,24-;;15-/m.1.1/s1
• InChIKey: JXZCXQODAUIZTR-SNAZLFRFSA-N
• XLogP: 19.68
• TPSA: 376.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1976.59
LogP ≤ 5	19.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile?

The IUPAC name of 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile (CID 167602551) is 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile.

What is the SMILES notation for 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile?

The canonical SMILES for 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile is CCN(C)S(=O)(=O)Cc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F.COC(=O)C[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(CS(C)(=O)=O)c2F)n1.Cc1ccc(CC(=O)c2cccc(C(C)(C)C#N)c2)cc1Cc1ccc2ncn(C)c(=O)c2c1.O=C1CCc2c(cccc2Oc2ccc3c(c2)[C@H]2[C@@H](O3)[C@@H]2c2nc3ccc(C(F)(F)F)cc3[nH]2)N1.

What is the InChIKey of 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile?

The InChIKey is JXZCXQODAUIZTR-SNAZLFRFSA-N. The full InChI is InChI=1S/C29H27N3O2.C26H18F3N3O3.C25H23F2N5O3S.C24H29ClFN5O4S/c1-19-8-9-21(15-27(33)22-6-5-7-24(16-22)29(2,3)17-30)13-23(19)12-20-10-11-26-25(14-20)28(34)32(4)18-31-26;27-26(28,29)12-4-7-17-18(10-12)32-25(31-17)23-22-15-11-13(5-8-20(15)35-24(22)23)34-19-3-1-2-16-14(19)6-9-21(33)30-16;1-3-32(2)36(34,35)13-15-6-7-20(26)21(22(15)27)23(33)19-12-31-25-18(19)8-16(9-30-25)17-10-28-24(29-11-17)14-4-5-14;1-14(2)31-12-19(20-6-7-27-24(29-20)28-11-15(3)8-21(32)35-4)23(30-31)18-10-17(25)9-16(22(18)26)13-36(5,33)34/h5-11,13-14,16,18H,12,15H2,1-4H3;1-5,7-8,10-11,22-24H,6,9H2,(H,30,33)(H,31,32);6-12,14H,3-5,13H2,1-2H3,(H,30,31);6-7,9-10,12,14-15H,8,11,13H2,1-5H3,(H,27,28,29)/t;22-,23-,24-;;15-/m.1.1/s1.

What are the key properties of 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile?

5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile has a molecular weight of 1976.59 g/mol, XLogP of 19.68, 27 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S,1aR,6bS)-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-5-yl]oxy]-3,4-dihydro-1H-quinolin-2-one;1-[3-[5-(2-cyclopropylpyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-N-ethyl-N-methylmethanesulfonamide;methyl (3R)-4-[[4-[3-[5-chloro-2-fluoro-3-(methylsulfonylmethyl)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3-methylbutanoate;2-methyl-2-[3-[2-[4-methyl-3-[(3-methyl-4-oxoquinazolin-6-yl)methyl]phenyl]acetyl]phenyl]propanenitrile is sourced from PubChem (CID 167602551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).