N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide

C46H51F2N11O6 — CID 156523654

About N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide

N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide (PubChem CID 156523654) has the molecular formula C46H51F2N11O6 and a molecular weight of 891.98 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide
• PubChem CID: 156523654
• Molecular Formula: C46H51F2N11O6
• Molecular Weight: 891.98 g/mol
• Exact Mass: 891.40
• IUPAC Name: N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc(NC(=O)c8ncnc9ccc(N%10CC%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C46H51F2N11O6/c47-41(48)39-33(52-43(62)40-38-32(50-24-51-40)8-10-35(53-38)57-21-29-16-28(57)23-65-29)22-58(55-39)27-6-4-25(5-7-27)20-56-14-12-46(13-15-56)17-26(18-46)19-49-31-3-1-2-30-37(31)45(64)59(44(30)63)34-9-11-36(60)54-42(34)61/h1-3,8,10,22,24-29,34,41,49H,4-7,9,11-21,23H2,(H,52,62)(H,54,60,61)/t25?,27?,28-,29?,34?/m1/s1
• InChIKey: GUUPJSKVSOKRNK-BYHOHHQVSA-N
• XLogP: 5.13
• TPSA: 196.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide?

The IUPAC name of N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide (CID 156523654) is N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide.

What is the SMILES notation for N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide?

The canonical SMILES for N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc(NC(=O)c8ncnc9ccc(N%10CC%11C[C@@H]%10CO%11)nc89)c(C(F)F)n7)CC6)CC5)C4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide?

The InChIKey is GUUPJSKVSOKRNK-BYHOHHQVSA-N. The full InChI is InChI=1S/C46H51F2N11O6/c47-41(48)39-33(52-43(62)40-38-32(50-24-51-40)8-10-35(53-38)57-21-29-16-28(57)23-65-29)22-58(55-39)27-6-4-25(5-7-27)20-56-14-12-46(13-15-56)17-26(18-46)19-49-31-3-1-2-30-37(31)45(64)59(44(30)63)34-9-11-36(60)54-42(34)61/h1-3,8,10,22,24-29,34,41,49H,4-7,9,11-21,23H2,(H,52,62)(H,54,60,61)/t25?,27?,28-,29?,34?/m1/s1.

What are the key properties of N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide?

N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 891.98 g/mol, XLogP of 5.13, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(difluoromethyl)-1-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]pyrazol-4-yl]-6-[(4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 156523654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).