N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C44H45F5N8O5 — CID 170244817

IUPACN-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc8cc(NC(=O)c9cccc(C(F)(F)F)n9)c(C(F)F)cc8n7)CC6)CC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C44H45F5N8O5/c45-38(46)29-18-32-26(17-33(29)52-39(59)31-5-2-6-35(51-31)44(47,48)49)23-56(54-32)27-9-7-24(8-10-27)22-55-15-13-43(14-16-55)19-25(20-43)21-50-30-4-1-3-28-37(30)42(62)57(41(28)61)34-11-12-36(58)53-40(34)60/h1-6,17-18,23-25,27,34,38,50H,7-16,19-22H2,(H,52,59)(H,53,58,60)
InChIKeyDSZVFSMDHQLFKQ-UHFFFAOYSA-N
MW860.88 g/mol
LogP7.38
Rot. Bonds10

About N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 170244817) has the molecular formula C44H45F5N8O5 and a molecular weight of 860.88 g/mol. Its IUPAC name is N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID170244817
Molecular FormulaC44H45F5N8O5
Molecular Weight860.88 g/mol
Exact Mass860.34
IUPAC NameN-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc8cc(NC(=O)c9cccc(C(F)(F)F)n9)c(C(F)F)cc8n7)CC6)CC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C44H45F5N8O5/c45-38(46)29-18-32-26(17-33(29)52-39(59)31-5-2-6-35(51-31)44(47,48)49)23-56(54-32)27-9-7-24(8-10-27)22-55-15-13-43(14-16-55)19-25(20-43)21-50-30-4-1-3-28-37(30)42(62)57(41(28)61)34-11-12-36(58)53-40(34)60/h1-6,17-18,23-25,27,34,38,50H,7-16,19-22H2,(H,52,59)(H,53,58,60)
InChIKeyDSZVFSMDHQLFKQ-UHFFFAOYSA-N
XLogP7.38
TPSA158.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.88
LogP ≤ 57.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 170244817) is N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCC4CC5(CCN(CC6CCC(n7cc8cc(NC(=O)c9cccc(C(F)(F)F)n9)c(C(F)F)cc8n7)CC6)CC5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is DSZVFSMDHQLFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45F5N8O5/c45-38(46)29-18-32-26(17-33(29)52-39(59)31-5-2-6-35(51-31)44(47,48)49)23-56(54-32)27-9-7-24(8-10-27)22-55-15-13-43(14-16-55)19-25(20-43)21-50-30-4-1-3-28-37(30)42(62)57(41(28)61)34-11-12-36(58)53-40(34)60/h1-6,17-18,23-25,27,34,38,50H,7-16,19-22H2,(H,52,59)(H,53,58,60).
What are the key properties of N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 860.88 g/mol, XLogP of 7.38, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(difluoromethyl)-2-[4-[[2-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclohexyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 170244817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).