5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C42H49F2N11O5 — CID 158729582

About 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158729582) has the molecular formula C42H49F2N11O5 and a molecular weight of 825.92 g/mol. Its IUPAC name is 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158729582
• Molecular Formula: C42H49F2N11O5
• Molecular Weight: 825.92 g/mol
• Exact Mass: 825.39
• IUPAC Name: 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(NCC5CC5)nc34)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C42H49F2N11O5/c1-52(26-13-9-25(10-14-26)47-30-4-2-3-28-35(30)42(60)55(41(28)59)32-15-16-34(56)50-40(32)58)21-24-7-11-27(12-8-24)54-22-31(36(51-54)37(43)44)48-39(57)29-20-46-53-18-17-33(49-38(29)53)45-19-23-5-6-23/h2-4,17-18,20,22-27,32,37,47H,5-16,19,21H2,1H3,(H,45,49)(H,48,57)(H,50,56,58)
• InChIKey: IKXRMFYHBMWCRI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 187.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.92
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158729582) is 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3cnn4ccc(NCC5CC5)nc34)c(C(F)F)n2)CC1)C1CCC(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IKXRMFYHBMWCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F2N11O5/c1-52(26-13-9-25(10-14-26)47-30-4-2-3-28-35(30)42(60)55(41(28)59)32-15-16-34(56)50-40(32)58)21-24-7-11-27(12-8-24)54-22-31(36(51-54)37(43)44)48-39(57)29-20-46-53-18-17-33(49-38(29)53)45-19-23-5-6-23/h2-4,17-18,20,22-27,32,37,47H,5-16,19,21H2,1H3,(H,45,49)(H,48,57)(H,50,56,58).

What are the key properties of 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 825.92 g/mol, XLogP of 5.43, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethylamino)-N-[3-(difluoromethyl)-1-[4-[[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]cyclohexyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158729582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).