N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide

C45H56F2N10O4 — CID 167190151

IUPACN-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
SMILESCC(C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1)N1CCN(CC2CCN(c3cccc(N(C)C4CCC(=O)NC4=O)c3N(C)C=O)CC2)CC1
InChIInChI=1S/C45H56F2N10O4/c1-27(43(61)53(4)30-10-9-29-21-33(48-32(29)22-30)40-31-23-38-44(2,45(38,46)47)24-34(31)50-51-40)56-19-17-55(18-20-56)25-28-13-15-57(16-14-28)36-8-6-7-35(41(36)52(3)26-58)54(5)37-11-12-39(59)49-42(37)60/h6-10,21-22,26-28,37-38,48H,11-20,23-25H2,1-5H3,(H,50,51)(H,49,59,60)
InChIKeyGVRGFRXFMJQZTE-UHFFFAOYSA-N
MW839.00 g/mol
LogP4.65
Rot. Bonds11

About N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide

N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide (PubChem CID 167190151) has the molecular formula C45H56F2N10O4 and a molecular weight of 839.00 g/mol. Its IUPAC name is N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
PubChem CID167190151
Molecular FormulaC45H56F2N10O4
Molecular Weight839.00 g/mol
Exact Mass838.45
IUPAC NameN-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide
SMILESCC(C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1)N1CCN(CC2CCN(c3cccc(N(C)C4CCC(=O)NC4=O)c3N(C)C=O)CC2)CC1
InChIInChI=1S/C45H56F2N10O4/c1-27(43(61)53(4)30-10-9-29-21-33(48-32(29)22-30)40-31-23-38-44(2,45(38,46)47)24-34(31)50-51-40)56-19-17-55(18-20-56)25-28-13-15-57(16-14-28)36-8-6-7-35(41(36)52(3)26-58)54(5)37-11-12-39(59)49-42(37)60/h6-10,21-22,26-28,37-38,48H,11-20,23-25H2,1-5H3,(H,50,51)(H,49,59,60)
InChIKeyGVRGFRXFMJQZTE-UHFFFAOYSA-N
XLogP4.65
TPSA144.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500839.00
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?
The IUPAC name of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide (CID 167190151) is N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide.
What is the SMILES notation for N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?
The canonical SMILES for N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide is CC(C(=O)N(C)c1ccc2cc(-c3n[nH]c4c3CC3C(F)(F)C3(C)C4)[nH]c2c1)N1CCN(CC2CCN(c3cccc(N(C)C4CCC(=O)NC4=O)c3N(C)C=O)CC2)CC1.
What is the InChIKey of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?
The InChIKey is GVRGFRXFMJQZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56F2N10O4/c1-27(43(61)53(4)30-10-9-29-21-33(48-32(29)22-30)40-31-23-38-44(2,45(38,46)47)24-34(31)50-51-40)56-19-17-55(18-20-56)25-28-13-15-57(16-14-28)36-8-6-7-35(41(36)52(3)26-58)54(5)37-11-12-39(59)49-42(37)60/h6-10,21-22,26-28,37-38,48H,11-20,23-25H2,1-5H3,(H,50,51)(H,49,59,60).
What are the key properties of N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide?
N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide has a molecular weight of 839.00 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazol-3-yl)-1H-indol-6-yl]-2-[4-[[1-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]-2-[formyl(methyl)amino]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 167190151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).