cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid

C94H106F6N22O16S3 — CID 161332267

About cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 161332267) has the molecular formula C94H106F6N22O16S3 and a molecular weight of 2010.21 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 161332267
• Molecular Formula: C94H106F6N22O16S3
• Molecular Weight: 2010.21 g/mol
• Exact Mass: 2008.72
• IUPAC Name: cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid
• SMILES: CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)C(N)C(C)(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@H]5CCCC[C@@H]5C(=O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@H]5CCCC[C@H]5C(=O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1
• InChI: InChI=1S/2C32H35F2N7O6S.C30H36F2N8O4S/c2*1-2-46-20-9-7-19(8-10-20)41-15-24(28(39-41)27-23(33)11-12-26(34)38-27)36-29(42)25-16-48-30(37-25)18-13-35-40(14-18)17-47-32(45)22-6-4-3-5-21(22)31(43)44;1-5-43-19-8-6-18(7-9-19)40-14-21(25(38-40)24-20(31)10-11-23(32)37-24)35-27(41)22-15-45-28(36-22)17-12-34-39(13-17)16-44-29(42)26(33)30(2,3)4/h2*11-16,19-22H,2-10,17H2,1H3,(H,36,42)(H,43,44);10-15,18-19,26H,5-9,16,33H2,1-4H3,(H,35,41)/t19?,20?,21-,22+;19?,20?,21-,22-;/m10./s1
• InChIKey: VLOQMMMKPGMLFI-ZWFUMHJWSA-N
• XLogP: 16.60
• TPSA: 478.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.21
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid (CID 161332267) is cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid is CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)C(N)C(C)(C)C)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@H]5CCCC[C@@H]5C(=O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.CCOC1CCC(n2cc(NC(=O)c3csc(-c4cnn(COC(=O)[C@H]5CCCC[C@H]5C(=O)O)c4)n3)c(-c3nc(F)ccc3F)n2)CC1.

What is the InChIKey of cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is VLOQMMMKPGMLFI-ZWFUMHJWSA-N. The full InChI is InChI=1S/2C32H35F2N7O6S.C30H36F2N8O4S/c2*1-2-46-20-9-7-19(8-10-20)41-15-24(28(39-41)27-23(33)11-12-26(34)38-27)36-29(42)25-16-48-30(37-25)18-13-35-40(14-18)17-47-32(45)22-6-4-3-5-21(22)31(43)44;1-5-43-19-8-6-18(7-9-19)40-14-21(25(38-40)24-20(31)10-11-23(32)37-24)35-27(41)22-15-45-28(36-22)17-12-34-39(13-17)16-44-29(42)26(33)30(2,3)4/h2*11-16,19-22H,2-10,17H2,1H3,(H,36,42)(H,43,44);10-15,18-19,26H,5-9,16,33H2,1-4H3,(H,35,41)/t19?,20?,21-,22+;19?,20?,21-,22-;/m10./s1.

What are the key properties of cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid?

cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 2010.21 g/mol, XLogP of 16.60, 32 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid;[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methyl 2-amino-3,3-dimethylbutanoate;trans-(1S,2S)-2-[[4-[4-[[3-(3,6-difluoro-2-pyridinyl)-1-(4-ethoxycyclohexyl)pyrazol-4-yl]carbamoyl]-1,3-thiazol-2-yl]pyrazol-1-yl]methoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 161332267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).