5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C45H54F2N12O3 — CID 172587079

About 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587079) has the molecular formula C45H54F2N12O3 and a molecular weight of 849.00 g/mol. Its IUPAC name is 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 172587079
• Molecular Formula: C45H54F2N12O3
• Molecular Weight: 849.00 g/mol
• Exact Mass: 848.44
• IUPAC Name: 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=C)[C@@H]1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN(C)C6CCN(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)nc4C(F)F)c3n2)C1
• InChI: InChI=1S/C45H54F2N12O3/c1-5-27(2)29-14-18-57(25-29)38-17-21-58-43(50-38)35(23-48-58)45(62)49-36-26-59(53-41(36)42(46)47)31-8-6-28(7-9-31)24-54(3)30-15-19-56(20-16-30)32-10-11-33-37(22-32)55(4)52-40(33)34-12-13-39(60)51-44(34)61/h5,10-11,17,21-23,26,28-31,34,42H,1-2,6-9,12-16,18-20,24-25H2,3-4H3,(H,49,62)(H,51,60,61)/t28?,29-,31?,34?/m1/s1
• InChIKey: YPDIZZMAXBBGDF-AIRYFMEFSA-N
• XLogP: 6.42
• TPSA: 150.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.00
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587079) is 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=C)[C@@H]1CCN(c2ccn3ncc(C(=O)Nc4cn(C5CCC(CN(C)C6CCN(c7ccc8c(C9CCC(=O)NC9=O)nn(C)c8c7)CC6)CC5)nc4C(F)F)c3n2)C1.

What is the InChIKey of 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is YPDIZZMAXBBGDF-AIRYFMEFSA-N. The full InChI is InChI=1S/C45H54F2N12O3/c1-5-27(2)29-14-18-57(25-29)38-17-21-58-43(50-38)35(23-48-58)45(62)49-36-26-59(53-41(36)42(46)47)31-8-6-28(7-9-31)24-54(3)30-15-19-56(20-16-30)32-10-11-33-37(22-32)55(4)52-40(33)34-12-13-39(60)51-44(34)61/h5,10-11,17,21-23,26,28-31,34,42H,1-2,6-9,12-16,18-20,24-25H2,3-4H3,(H,49,62)(H,51,60,61)/t28?,29-,31?,34?/m1/s1.

What are the key properties of 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 849.00 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-buta-1,3-dien-2-ylpyrrolidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).