2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile

C115H110ClFN14O10S4 — CID 167574291

About 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile

2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile (PubChem CID 167574291) has the molecular formula C115H110ClFN14O10S4 and a molecular weight of 2030.95 g/mol. Its IUPAC name is 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile
• PubChem CID: 167574291
• Molecular Formula: C115H110ClFN14O10S4
• Molecular Weight: 2030.95 g/mol
• Exact Mass: 2028.71
• IUPAC Name: 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile
• SMILES: C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccc(C#N)c(Cl)n4)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1c(O)cccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccc(O)cn1)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ncccc1C#N)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1
• InChI: InChI=1S/C30H25ClN4O2S.C29H29FN2O3S.C29H28N4O2S.C27H28N4O3S/c1-3-22-10-13-28(38-22)27(37)15-18-6-5-7-21(14-18)35-25-12-9-19(26(36)4-2)16-24(25)34-30(35)23-11-8-20(17-32)29(31)33-23;1-3-24(33)19-11-12-23-22(16-19)31-29(28-21(30)8-5-9-25(28)34)32(23)20-7-4-6-18(14-20)15-26(35)27-13-10-17(2)36-27;1-3-25(34)20-10-11-24-23(16-20)32-29(28-21(17-30)7-5-13-31-28)33(24)22-8-4-6-19(14-22)15-26(35)27-12-9-18(2)36-27;1-3-24(33)17-8-11-23-22(13-17)30-26(21-10-9-20(32)15-28-21)31(23)19-6-4-5-18(14-19)29-27(34)25-12-7-16(2)35-25/h1,8-13,16,18,21H,4-7,14-15H2,2H3;5,8-13,16,18,20,34H,3-4,6-7,14-15H2,1-2H3;5,7,9-13,16,19,22H,3-4,6,8,14-15H2,1-2H3;7-13,15,18-19,32H,3-6,14H2,1-2H3,(H,29,34)/t18-,21+;18-,20+;19-,22+;18-,19+/m1111/s1
• InChIKey: GHWUCBKRYPRJGQ-QJNKSVJKSA-N
• XLogP: 27.40
• TPSA: 346.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.95
LogP ≤ 5	27.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile?

The IUPAC name of 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile (CID 167574291) is 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile?

The canonical SMILES for 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile is C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccc(C#N)c(Cl)n4)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1ccc2c(c1)nc(-c1c(O)cccc1F)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccc(O)cn1)n2[C@H]1CCC[C@@H](NC(=O)c2ccc(C)s2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ncccc1C#N)n2[C@H]1CCC[C@@H](CC(=O)c2ccc(C)s2)C1.

What is the InChIKey of 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile?

The InChIKey is GHWUCBKRYPRJGQ-QJNKSVJKSA-N. The full InChI is InChI=1S/C30H25ClN4O2S.C29H29FN2O3S.C29H28N4O2S.C27H28N4O3S/c1-3-22-10-13-28(38-22)27(37)15-18-6-5-7-21(14-18)35-25-12-9-19(26(36)4-2)16-24(25)34-30(35)23-11-8-20(17-32)29(31)33-23;1-3-24(33)19-11-12-23-22(16-19)31-29(28-21(30)8-5-9-25(28)34)32(23)20-7-4-6-18(14-20)15-26(35)27-13-10-17(2)36-27;1-3-25(34)20-10-11-24-23(16-20)32-29(28-21(17-30)7-5-13-31-28)33(24)22-8-4-6-19(14-22)15-26(35)27-12-9-18(2)36-27;1-3-24(33)17-8-11-23-22(13-17)30-26(21-10-9-20(32)15-28-21)31(23)19-6-4-5-18(14-19)29-27(34)25-12-7-16(2)35-25/h1,8-13,16,18,21H,4-7,14-15H2,2H3;5,8-13,16,18,20,34H,3-4,6-7,14-15H2,1-2H3;5,7,9-13,16,19,22H,3-4,6,8,14-15H2,1-2H3;7-13,15,18-19,32H,3-6,14H2,1-2H3,(H,29,34)/t18-,21+;18-,20+;19-,22+;18-,19+/m1111/s1.

What are the key properties of 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile?

2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile has a molecular weight of 2030.95 g/mol, XLogP of 27.40, 27 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile;1-[2-(2-fluoro-6-hydroxyphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;N-[(1R,3S)-3-[2-(5-hydroxy-2-pyridinyl)-5-propanoylbenzimidazol-1-yl]cyclohexyl]-5-methylthiophene-2-carboxamide;2-[1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-5-propanoylbenzimidazol-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167574291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).