1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid

C58H48F6N8O14 — CID 87261247

IUPAC1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid
SMILESCOc1cc(C(=O)c2nc(NC(=O)c3cccc(OCCCCCCCCOc4cccc(C(=O)Nc5nc(C(=O)c6ccc(NC(=O)C(F)(F)F)c(OC)c6)n6ccc(C(=O)O)cc56)c4)c3)c3cc(C(=O)O)ccn23)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C58H48F6N8O14/c1-83-43-29-31(15-17-39(43)65-55(81)57(59,60)61)45(73)49-67-47(41-27-35(53(77)78)19-21-71(41)49)69-51(75)33-11-9-13-37(25-33)85-23-7-5-3-4-6-8-24-86-38-14-10-12-34(26-38)52(76)70-48-42-28-36(54(79)80)20-22-72(42)50(68-48)46(74)32-16-18-40(44(30-32)84-2)66-56(82)58(62,63)64/h9-22,25-30H,3-8,23-24H2,1-2H3,(H,65,81)(H,66,82)(H,69,75)(H,70,76)(H,77,78)(H,79,80)
InChIKeyPJVHKLUWSMCCQD-UHFFFAOYSA-N
MW1195.05 g/mol
LogP10.16
Rot. Bonds25

About 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid

1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid (PubChem CID 87261247) has the molecular formula C58H48F6N8O14 and a molecular weight of 1195.05 g/mol. Its IUPAC name is 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid
PubChem CID87261247
Molecular FormulaC58H48F6N8O14
Molecular Weight1195.05 g/mol
Exact Mass1194.32
IUPAC Name1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid
SMILESCOc1cc(C(=O)c2nc(NC(=O)c3cccc(OCCCCCCCCOc4cccc(C(=O)Nc5nc(C(=O)c6ccc(NC(=O)C(F)(F)F)c(OC)c6)n6ccc(C(=O)O)cc56)c4)c3)c3cc(C(=O)O)ccn23)ccc1NC(=O)C(F)(F)F
InChIInChI=1S/C58H48F6N8O14/c1-83-43-29-31(15-17-39(43)65-55(81)57(59,60)61)45(73)49-67-47(41-27-35(53(77)78)19-21-71(41)49)69-51(75)33-11-9-13-37(25-33)85-23-7-5-3-4-6-8-24-86-38-14-10-12-34(26-38)52(76)70-48-42-28-36(54(79)80)20-22-72(42)50(68-48)46(74)32-16-18-40(44(30-32)84-2)66-56(82)58(62,63)64/h9-22,25-30H,3-8,23-24H2,1-2H3,(H,65,81)(H,66,82)(H,69,75)(H,70,76)(H,77,78)(H,79,80)
InChIKeyPJVHKLUWSMCCQD-UHFFFAOYSA-N
XLogP10.16
TPSA296.66 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001195.05
LogP ≤ 510.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid with MolForge

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Related Compounds

US10087188, Example 172
CID 121455794
US10087188, Example 22
CID 121455510
US10087188, Example 135
CID 121455520
US10087188, Example 66
CID 121455590
US10087188, Example 119
CID 121455762
US10087188, Example 149
CID 121455803
US10087188, Example 103
CID 121455815
US10087188, Example 171
CID 121455893
N-(2,6-difluorophenyl)-3-{3-[2-({5-fluoro-2-(methyloxy)-4-[2-(1-piperidinyl)ethyl]phenyl}amino)-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl}benzamide
CID 59452598
N-(2,6-difluorophenyl)-3-[3-(2-{[2-(ethyloxy)-4-(1-propyl-4-piperidinyl)phenyl]amino}-4-pyrimidinyl)imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452752
N-(2,6-difluorophenyl)-3-{3-[2-({2-(methyloxy)-4-[2-(4-methyl-1-piperazinyl)ethyl]phenyl}amino)-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl}benzamide
CID 59452880
N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452885

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid?
The IUPAC name of 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid (CID 87261247) is 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid?
The canonical SMILES for 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid is COc1cc(C(=O)c2nc(NC(=O)c3cccc(OCCCCCCCCOc4cccc(C(=O)Nc5nc(C(=O)c6ccc(NC(=O)C(F)(F)F)c(OC)c6)n6ccc(C(=O)O)cc56)c4)c3)c3cc(C(=O)O)ccn23)ccc1NC(=O)C(F)(F)F.
What is the InChIKey of 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid?
The InChIKey is PJVHKLUWSMCCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48F6N8O14/c1-83-43-29-31(15-17-39(43)65-55(81)57(59,60)61)45(73)49-67-47(41-27-35(53(77)78)19-21-71(41)49)69-51(75)33-11-9-13-37(25-33)85-23-7-5-3-4-6-8-24-86-38-14-10-12-34(26-38)52(76)70-48-42-28-36(54(79)80)20-22-72(42)50(68-48)46(74)32-16-18-40(44(30-32)84-2)66-56(82)58(62,63)64/h9-22,25-30H,3-8,23-24H2,1-2H3,(H,65,81)(H,66,82)(H,69,75)(H,70,76)(H,77,78)(H,79,80).
What are the key properties of 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid?
1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid has a molecular weight of 1195.05 g/mol, XLogP of 10.16, 25 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[8-[3-[[7-carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 87261247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).