5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one

C53H60FN8O4+ — CID 177355559

IUPAC5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one
SMILESCn1c(CN2CCC(c3ccc(C(=O)C4CCN(C(=O)CCC5CCC(c6ccc(NC7CCC(=O)[N+](=O)C7)cc6F)CC5)CC4)cc3)CC2)cc2c(-c3ccc4[nH]ncc4c3)ccnc21
InChIInChI=1S/C53H60FN8O4/c1-59-44(30-47-45(18-23-55-53(47)59)40-11-15-49-41(28-40)31-56-58-49)33-60-24-19-36(20-25-60)35-7-9-38(10-8-35)52(65)39-21-26-61(27-22-39)50(63)16-4-34-2-5-37(6-3-34)46-14-12-42(29-48(46)54)57-43-13-17-51(64)62(66)32-43/h7-12,14-15,18,23,28-31,34,36-37,39,43,57H,2-6,13,16-17,19-22,24-27,32-33H2,1H3,(H,56,58)/q+1
InChIKeyPIDPANUQTIHFLE-UHFFFAOYSA-N
MW892.11 g/mol
LogP9.69
Rot. Bonds12

About 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one

5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one (PubChem CID 177355559) has the molecular formula C53H60FN8O4+ and a molecular weight of 892.11 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one
PubChem CID177355559
Molecular FormulaC53H60FN8O4+
Molecular Weight892.11 g/mol
Exact Mass891.47
IUPAC Name5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one
SMILESCn1c(CN2CCC(c3ccc(C(=O)C4CCN(C(=O)CCC5CCC(c6ccc(NC7CCC(=O)[N+](=O)C7)cc6F)CC5)CC4)cc3)CC2)cc2c(-c3ccc4[nH]ncc4c3)ccnc21
InChIInChI=1S/C53H60FN8O4/c1-59-44(30-47-45(18-23-55-53(47)59)40-11-15-49-41(28-40)31-56-58-49)33-60-24-19-36(20-25-60)35-7-9-38(10-8-35)52(65)39-21-26-61(27-22-39)50(63)16-4-34-2-5-37(6-3-34)46-14-12-42(29-48(46)54)57-43-13-17-51(64)62(66)32-43/h7-12,14-15,18,23,28-31,34,36-37,39,43,57H,2-6,13,16-17,19-22,24-27,32-33H2,1H3,(H,56,58)/q+1
InChIKeyPIDPANUQTIHFLE-UHFFFAOYSA-N
XLogP9.69
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.11
LogP ≤ 59.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one?
The IUPAC name of 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one (CID 177355559) is 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one.
What is the SMILES notation for 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one?
The canonical SMILES for 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one is Cn1c(CN2CCC(c3ccc(C(=O)C4CCN(C(=O)CCC5CCC(c6ccc(NC7CCC(=O)[N+](=O)C7)cc6F)CC5)CC4)cc3)CC2)cc2c(-c3ccc4[nH]ncc4c3)ccnc21.
What is the InChIKey of 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one?
The InChIKey is PIDPANUQTIHFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60FN8O4/c1-59-44(30-47-45(18-23-55-53(47)59)40-11-15-49-41(28-40)31-56-58-49)33-60-24-19-36(20-25-60)35-7-9-38(10-8-35)52(65)39-21-26-61(27-22-39)50(63)16-4-34-2-5-37(6-3-34)46-14-12-42(29-48(46)54)57-43-13-17-51(64)62(66)32-43/h7-12,14-15,18,23,28-31,34,36-37,39,43,57H,2-6,13,16-17,19-22,24-27,32-33H2,1H3,(H,56,58)/q+1.
What are the key properties of 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one?
5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one has a molecular weight of 892.11 g/mol, XLogP of 9.69, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-[3-[4-[4-[1-[[4-(1H-indazol-5-yl)-1-methylpyrrolo[2,3-b]pyridin-2-yl]methyl]piperidin-4-yl]benzoyl]piperidin-1-yl]-3-oxopropyl]cyclohexyl]anilino]-1-oxopiperidin-1-ium-2-one is sourced from PubChem (CID 177355559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).