1-[[3-[8-[3-[[7-ethoxycarbonyl-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

C60H52F6N8O14 — CID 87681411

IUPAC1-[[3-[8-[3-[[7-ethoxycarbonyl-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
SMILESCCOC(=O)c1ccn2c(C(=O)c3ccc(NC(=O)C(F)(F)F)c(OC)c3)nc(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)c2c1
InChIInChI=1S/C60H52F6N8O14/c1-4-86-56(81)38-22-24-74-44(30-38)50(70-52(74)48(76)34-18-20-42(46(32-34)85-3)68-58(83)60(64,65)66)72-54(78)36-14-12-16-40(28-36)88-26-10-8-6-5-7-9-25-87-39-15-11-13-35(27-39)53(77)71-49-43-29-37(55(79)80)21-23-73(43)51(69-49)47(75)33-17-19-41(45(31-33)84-2)67-57(82)59(61,62)63/h11-24,27-32H,4-10,25-26H2,1-3H3,(H,67,82)(H,68,83)(H,71,77)(H,72,78)(H,79,80)
InChIKeySMBGIWUGYFOADO-UHFFFAOYSA-N
MW1223.11 g/mol
LogP10.64
Rot. Bonds26

About 1-[[3-[8-[3-[[7-ethoxycarbonyl-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-ethoxycarbonyl-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 87681411) has the molecular formula C60H52F6N8O14 and a molecular weight of 1223.11 g/mol. Its IUPAC name is 1-[[3-[8-[3-[[7-ethoxycarbonyl-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-ethoxycarbonyl-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 CID87681411
Molecular FormulaC60H52F6N8O14
Molecular Weight1223.11 g/mol
Exact Mass1222.35
IUPAC Name1-[[3-[8-[3-[[7-ethoxycarbonyl-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
SMILESCCOC(=O)c1ccn2c(C(=O)c3ccc(NC(=O)C(F)(F)F)c(OC)c3)nc(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)c2c1
InChIInChI=1S/C60H52F6N8O14/c1-4-86-56(81)38-22-24-74-44(30-38)50(70-52(74)48(76)34-18-20-42(46(32-34)85-3)68-58(83)60(64,65)66)72-54(78)36-14-12-16-40(28-36)88-26-10-8-6-5-7-9-25-87-39-15-11-13-35(27-39)53(77)71-49-43-29-37(55(79)80)21-23-73(43)51(69-49)47(75)33-17-19-41(45(31-33)84-2)67-57(82)59(61,62)63/h11-24,27-32H,4-10,25-26H2,1-3H3,(H,67,82)(H,68,83)(H,71,77)(H,72,78)(H,79,80)
InChIKeySMBGIWUGYFOADO-UHFFFAOYSA-N
XLogP10.64
TPSA285.66 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.11
LogP ≤ 510.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-[[3-[8-[3-[[7-ethoxycarbonyl-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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[8-[3-[[7-ethoxycarbonyl-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-ethoxycarbonyl-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 87681411) is 1-[[3-[8-[3-[[7-ethoxycarbonyl-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-ethoxycarbonyl-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-ethoxycarbonyl-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 CCOC(=O)c1ccn2c(C(=O)c3ccc(NC(=O)C(F)(F)F)c(OC)c3)nc(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)c2c1.
What is the InChIKey of 1-[[3-[8-[3-[[7-ethoxycarbonyl-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 SMBGIWUGYFOADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H52F6N8O14/c1-4-86-56(81)38-22-24-74-44(30-38)50(70-52(74)48(76)34-18-20-42(46(32-34)85-3)68-58(83)60(64,65)66)72-54(78)36-14-12-16-40(28-36)88-26-10-8-6-5-7-9-25-87-39-15-11-13-35(27-39)53(77)71-49-43-29-37(55(79)80)21-23-73(43)51(69-49)47(75)33-17-19-41(45(31-33)84-2)67-57(82)59(61,62)63/h11-24,27-32H,4-10,25-26H2,1-3H3,(H,67,82)(H,68,83)(H,71,77)(H,72,78)(H,79,80).
What are the key properties of 1-[[3-[8-[3-[[7-ethoxycarbonyl-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-ethoxycarbonyl-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 1223.11 g/mol, XLogP of 10.64, 26 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[8-[3-[[7-ethoxycarbonyl-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 87681411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).