5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

C55H62F3N8O5+ — CID 177356573

IUPAC5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESCNc1ccn(-c2ccnc3c2C=C(CN2CCC(c4c(F)cc(C(=O)N5CCC(CN6CCC(Cc7cc8c(cc7F)N([C@@H]7CCC[N+](=O)C7=O)C(=O)C87CC7)CC6)CC5)cc4F)CC2)[C@H]3C)c(=O)c1
InChIInChI=1S/C55H61F3N8O5/c1-33-39(25-41-46(5-15-60-51(33)41)64-23-12-40(59-2)29-49(64)67)32-62-19-10-36(11-20-62)50-44(57)27-38(28-45(50)58)52(68)63-21-8-35(9-22-63)31-61-17-6-34(7-18-61)24-37-26-42-48(30-43(37)56)66(54(70)55(42)13-14-55)47-4-3-16-65(71)53(47)69/h5,12,15,23,25-30,33-36,47H,3-4,6-11,13-14,16-22,24,31-32H2,1-2H3/p+1/t33-,47-/m1/s1
InChIKeyOVJXOKXCDDXXIQ-MCOFUUMMSA-O
MW972.15 g/mol
LogP7.72
Rot. Bonds11

About 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one

5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (PubChem CID 177356573) has the molecular formula C55H62F3N8O5+ and a molecular weight of 972.15 g/mol. Its IUPAC name is 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
PubChem CID177356573
Molecular FormulaC55H62F3N8O5+
Molecular Weight972.15 g/mol
Exact Mass971.48
IUPAC Name5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one
SMILESCNc1ccn(-c2ccnc3c2C=C(CN2CCC(c4c(F)cc(C(=O)N5CCC(CN6CCC(Cc7cc8c(cc7F)N([C@@H]7CCC[N+](=O)C7=O)C(=O)C87CC7)CC6)CC5)cc4F)CC2)[C@H]3C)c(=O)c1
InChIInChI=1S/C55H61F3N8O5/c1-33-39(25-41-46(5-15-60-51(33)41)64-23-12-40(59-2)29-49(64)67)32-62-19-10-36(11-20-62)50-44(57)27-38(28-45(50)58)52(68)63-21-8-35(9-22-63)31-61-17-6-34(7-18-61)24-37-26-42-48(30-43(37)56)66(54(70)55(42)13-14-55)47-4-3-16-65(71)53(47)69/h5,12,15,23,25-30,33-36,47H,3-4,6-11,13-14,16-22,24,31-32H2,1-2H3/p+1/t33-,47-/m1/s1
InChIKeyOVJXOKXCDDXXIQ-MCOFUUMMSA-O
XLogP7.72
TPSA131.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.15
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The IUPAC name of 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one (CID 177356573) is 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one.
What is the SMILES notation for 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The canonical SMILES for 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is CNc1ccn(-c2ccnc3c2C=C(CN2CCC(c4c(F)cc(C(=O)N5CCC(CN6CCC(Cc7cc8c(cc7F)N([C@@H]7CCC[N+](=O)C7=O)C(=O)C87CC7)CC6)CC5)cc4F)CC2)[C@H]3C)c(=O)c1.
What is the InChIKey of 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
The InChIKey is OVJXOKXCDDXXIQ-MCOFUUMMSA-O. The full InChI is InChI=1S/C55H61F3N8O5/c1-33-39(25-41-46(5-15-60-51(33)41)64-23-12-40(59-2)29-49(64)67)32-62-19-10-36(11-20-62)50-44(57)27-38(28-45(50)58)52(68)63-21-8-35(9-22-63)31-61-17-6-34(7-18-61)24-37-26-42-48(30-43(37)56)66(54(70)55(42)13-14-55)47-4-3-16-65(71)53(47)69/h5,12,15,23,25-30,33-36,47H,3-4,6-11,13-14,16-22,24,31-32H2,1-2H3/p+1/t33-,47-/m1/s1.
What are the key properties of 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one?
5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one has a molecular weight of 972.15 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[[1-[[1-[3,5-difluoro-4-[1-[[(7R)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7H-cyclopenta[b]pyridin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-1'-[(3R)-1,2-dioxopiperidin-1-ium-3-yl]-6'-fluorospiro[cyclopropane-1,3'-indole]-2'-one is sourced from PubChem (CID 177356573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).