2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid

C48H58F2N12O7 — CID 138694988

About 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid

2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid (PubChem CID 138694988) has the molecular formula C48H58F2N12O7 and a molecular weight of 953.06 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
• PubChem CID: 138694988
• Molecular Formula: C48H58F2N12O7
• Molecular Weight: 953.06 g/mol
• Exact Mass: 952.45
• IUPAC Name: 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCNCc3ccc(-n4cc(NC(=O)c5cnn6ccc(N7CCN(C(=O)O)C(C(C)(C)C)C7)nc56)c(C(F)F)n4)cc3)cc21
• InChI: InChI=1S/C48H58F2N12O7/c1-48(2,3)38-29-58(21-22-59(38)47(67)68)39-18-20-60-43(54-39)33(27-52-60)44(64)53-34-28-61(56-41(34)42(49)50)32-13-10-31(11-14-32)26-51-19-6-8-24-69-23-7-5-9-30-12-15-35-37(25-30)57(4)46(66)62(35)36-16-17-40(63)55-45(36)65/h10-15,18,20,25,27-28,36,38,42,51H,5-9,16-17,19,21-24,26,29H2,1-4H3,(H,53,64)(H,67,68)(H,55,63,65)
• InChIKey: NBIGRZLBRRDHSH-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 215.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.06
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid (CID 138694988) is 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCNCc3ccc(-n4cc(NC(=O)c5cnn6ccc(N7CCN(C(=O)O)C(C(C)(C)C)C7)nc56)c(C(F)F)n4)cc3)cc21.

What is the InChIKey of 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?

The InChIKey is NBIGRZLBRRDHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58F2N12O7/c1-48(2,3)38-29-58(21-22-59(38)47(67)68)39-18-20-60-43(54-39)33(27-52-60)44(64)53-34-28-61(56-41(34)42(49)50)32-13-10-31(11-14-32)26-51-19-6-8-24-69-23-7-5-9-30-12-15-35-37(25-30)57(4)46(66)62(35)36-16-17-40(63)55-45(36)65/h10-15,18,20,25,27-28,36,38,42,51H,5-9,16-17,19,21-24,26,29H2,1-4H3,(H,53,64)(H,67,68)(H,55,63,65).

What are the key properties of 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid?

2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid has a molecular weight of 953.06 g/mol, XLogP of 5.86, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[3-[[3-(difluoromethyl)-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]phenyl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 138694988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).