1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide

C40H41F2N9O7 — CID 175664391

IUPAC1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide
SMILESCOc1cc2nn(C3CC4(CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C3)cc2cc1NC(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C40H41F2N9O7/c1-58-32-18-29-23(16-30(32)43-34(53)28-8-13-49(45-28)39(41)42)21-50(46-29)25-19-40(20-25)9-14-48(15-10-40)36(55)22-6-11-47(12-7-22)24-2-3-26-27(17-24)38(57)51(37(26)56)31-4-5-33(52)44-35(31)54/h2-3,8,13,16-18,21-22,25,31,39H,4-7,9-12,14-15,19-20H2,1H3,(H,43,53)(H,44,52,54)
InChIKeyBPCFMDKVNRUQCX-UHFFFAOYSA-N
MW797.82 g/mol
LogP4.15
Rot. Bonds8

About 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide

1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide (PubChem CID 175664391) has the molecular formula C40H41F2N9O7 and a molecular weight of 797.82 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide
PubChem CID175664391
Molecular FormulaC40H41F2N9O7
Molecular Weight797.82 g/mol
Exact Mass797.31
IUPAC Name1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide
SMILESCOc1cc2nn(C3CC4(CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C3)cc2cc1NC(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C40H41F2N9O7/c1-58-32-18-29-23(16-30(32)43-34(53)28-8-13-49(45-28)39(41)42)21-50(46-29)25-19-40(20-25)9-14-48(15-10-40)36(55)22-6-11-47(12-7-22)24-2-3-26-27(17-24)38(57)51(37(26)56)31-4-5-33(52)44-35(31)54/h2-3,8,13,16-18,21-22,25,31,39H,4-7,9-12,14-15,19-20H2,1H3,(H,43,53)(H,44,52,54)
InChIKeyBPCFMDKVNRUQCX-UHFFFAOYSA-N
XLogP4.15
TPSA181.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.82
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide with MolForge

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Related Compounds

US9951086, Example 69
CID 118172658
US9951086, Example 65
CID 118173075
US9951086, Example 64
CID 118173110
US9951086, Example 255
CID 118173137
N-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138620530
N-[2-[1-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138620547
N-[2-[4-[[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)isoquinolin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 167156523
US10435396, Example 4
CID 137377410
US10435396, Example 9
CID 137377416
US9951086, Example 8
CID 118172660
US9951086, Example 253
CID 118172855
US9951086, Example 296
CID 118172909

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide (CID 175664391) is 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide is COc1cc2nn(C3CC4(CCN(C(=O)C5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)C3)cc2cc1NC(=O)c1ccn(C(F)F)n1.
What is the InChIKey of 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide?
The InChIKey is BPCFMDKVNRUQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F2N9O7/c1-58-32-18-29-23(16-30(32)43-34(53)28-8-13-49(45-28)39(41)42)21-50(46-29)25-19-40(20-25)9-14-48(15-10-40)36(55)22-6-11-47(12-7-22)24-2-3-26-27(17-24)38(57)51(37(26)56)31-4-5-33(52)44-35(31)54/h2-3,8,13,16-18,21-22,25,31,39H,4-7,9-12,14-15,19-20H2,1H3,(H,43,53)(H,44,52,54).
What are the key properties of 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide?
1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide has a molecular weight of 797.82 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[2-[7-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]-6-methoxyindazol-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 175664391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).