tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate

C47H60F3N13O5 — CID 172587242

About tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate (PubChem CID 172587242) has the molecular formula C47H60F3N13O5 and a molecular weight of 944.08 g/mol. Its IUPAC name is tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
• PubChem CID: 172587242
• Molecular Formula: C47H60F3N13O5
• Molecular Weight: 944.08 g/mol
• Exact Mass: 943.48
• IUPAC Name: tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C5)nc34)c(C(F)F)n2)CC1)C1CCN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1
• InChI: InChI=1S/C47H60F3N13O5/c1-47(2,3)68-46(67)52-29-20-28(48)24-61(25-29)38-16-19-62-43(54-38)35(22-51-62)45(66)53-36-26-63(57-41(36)42(49)50)31-8-6-27(7-9-31)23-58(4)30-14-17-60(18-15-30)32-10-11-33-37(21-32)59(5)56-40(33)34-12-13-39(64)55-44(34)65/h10-11,16,19,21-22,26-31,34,42H,6-9,12-15,17-18,20,23-25H2,1-5H3,(H,52,67)(H,53,66)(H,55,64,65)/t27?,28-,29-,31?,34?/m1/s1
• InChIKey: HLMCAJGIAOGCHV-XERFDKLNSA-N
• XLogP: 6.30
• TPSA: 189.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.08
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate (CID 172587242) is tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate is CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(N5C[C@H](F)C[C@@H](NC(=O)OC(C)(C)C)C5)nc34)c(C(F)F)n2)CC1)C1CCN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1.

What is the InChIKey of tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?

The InChIKey is HLMCAJGIAOGCHV-XERFDKLNSA-N. The full InChI is InChI=1S/C47H60F3N13O5/c1-47(2,3)68-46(67)52-29-20-28(48)24-61(25-29)38-16-19-62-43(54-38)35(22-51-62)45(66)53-36-26-63(57-41(36)42(49)50)31-8-6-27(7-9-31)23-58(4)30-14-17-60(18-15-30)32-10-11-33-37(21-32)59(5)56-40(33)34-12-13-39(64)55-44(34)65/h10-11,16,19,21-22,26-31,34,42H,6-9,12-15,17-18,20,23-25H2,1-5H3,(H,52,67)(H,53,66)(H,55,64,65)/t27?,28-,29-,31?,34?/m1/s1.

What are the key properties of tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate?

tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate has a molecular weight of 944.08 g/mol, XLogP of 6.30, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,5R)-1-[3-[[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]-5-fluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 172587242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).