tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate

C49H59F2N13O5 — CID 137495245

About tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate

tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 137495245) has the molecular formula C49H59F2N13O5 and a molecular weight of 948.09 g/mol. Its IUPAC name is tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate
• PubChem CID: 137495245
• Molecular Formula: C49H59F2N13O5
• Molecular Weight: 948.09 g/mol
• Exact Mass: 947.47
• IUPAC Name: tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate
• SMILES: Cc1c(-c2cnn(Cc3ccn(C4CCCCC4NC(=O)Nc4cc(C5CCCO5)nn4C)n3)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(F)c(F)c1
• InChI: InChI=1S/C49H59F2N13O5/c1-30-44(32-26-52-62(27-32)28-33-19-22-63(57-33)41-15-10-9-14-38(41)53-46(65)55-43-25-39(58-60(43)5)42-16-11-23-68-42)59-64(34-12-7-6-8-13-34)45(30)56-47(66)54-40-29-61(48(67)69-49(2,3)4)21-20-35(40)31-17-18-36(50)37(51)24-31/h6-8,12-13,17-19,22,24-27,35,38,40-42H,9-11,14-16,20-21,23,28-29H2,1-5H3,(H2,53,55,65)(H2,54,56,66)
• InChIKey: SWIQJCMGSDAQFV-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 192.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.09
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate (CID 137495245) is tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate is Cc1c(-c2cnn(Cc3ccn(C4CCCCC4NC(=O)Nc4cc(C5CCCO5)nn4C)n3)c2)nn(-c2ccccc2)c1NC(=O)NC1CN(C(=O)OC(C)(C)C)CCC1c1ccc(F)c(F)c1.

What is the InChIKey of tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate?

The InChIKey is SWIQJCMGSDAQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H59F2N13O5/c1-30-44(32-26-52-62(27-32)28-33-19-22-63(57-33)41-15-10-9-14-38(41)53-46(65)55-43-25-39(58-60(43)5)42-16-11-23-68-42)59-64(34-12-7-6-8-13-34)45(30)56-47(66)54-40-29-61(48(67)69-49(2,3)4)21-20-35(40)31-17-18-36(50)37(51)24-31/h6-8,12-13,17-19,22,24-27,35,38,40-42H,9-11,14-16,20-21,23,28-29H2,1-5H3,(H2,53,55,65)(H2,54,56,66).

What are the key properties of tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate?

tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 948.09 g/mol, XLogP of 8.37, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(3,4-difluorophenyl)-3-[[4-methyl-3-[1-[[1-[2-[[1-methyl-3-(oxolan-2-yl)pyrazol-5-yl]carbamoylamino]cyclohexyl]pyrazol-3-yl]methyl]pyrazol-4-yl]-1-phenylpyrazol-5-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 137495245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).