N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide

C30H23F3N4O5 — CID 25205091

IUPACN-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide
SMILESCOc1cccc2cc(-c3cc(C(=O)NC(CO)Cc4c[nH]c5cccnc45)c4cc(OC(F)(F)F)ccc4n3)oc12
InChIInChI=1S/C30H23F3N4O5/c1-40-25-6-2-4-16-11-26(41-28(16)25)24-13-21(20-12-19(42-30(31,32)33)7-8-22(20)37-24)29(39)36-18(15-38)10-17-14-35-23-5-3-9-34-27(17)23/h2-9,11-14,18,35,38H,10,15H2,1H3,(H,36,39)
InChIKeyZFURRPSUPMOTEK-UHFFFAOYSA-N
MW576.53 g/mol
LogP5.76
Rot. Bonds8

About N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide

N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide (PubChem CID 25205091) has the molecular formula C30H23F3N4O5 and a molecular weight of 576.53 g/mol. Its IUPAC name is N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide
PubChem CID25205091
Molecular FormulaC30H23F3N4O5
Molecular Weight576.53 g/mol
Exact Mass576.16
IUPAC NameN-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide
SMILESCOc1cccc2cc(-c3cc(C(=O)NC(CO)Cc4c[nH]c5cccnc45)c4cc(OC(F)(F)F)ccc4n3)oc12
InChIInChI=1S/C30H23F3N4O5/c1-40-25-6-2-4-16-11-26(41-28(16)25)24-13-21(20-12-19(42-30(31,32)33)7-8-22(20)37-24)29(39)36-18(15-38)10-17-14-35-23-5-3-9-34-27(17)23/h2-9,11-14,18,35,38H,10,15H2,1H3,(H,36,39)
InChIKeyZFURRPSUPMOTEK-UHFFFAOYSA-N
XLogP5.76
TPSA122.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.53
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide with MolForge

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Related Compounds

2-(3-ethylphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-methoxyquinoline-4-carboxamide
CID 58832071
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide
CID 25127742
6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 58831981
2-ethoxy-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[3-(trifluoromethoxy)phenyl]benzamide
CID 58831894
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxy-5-quinolin-6-ylbenzamide
CID 58831865
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 67218406
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
N-[2-(1H-indol-3-yl)ethyl]-6-methoxy-2-(4-methoxy-3-methylphenyl)quinoline-4-carboxamide
CID 71214926
6-(diethylsulfamoyl)-2-(7-methoxy-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 3588833
(2R)-3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoic acid
CID 69110704
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-3-(2-methoxy-3-pyridinyl)-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide
CID 78103124
methyl 3-(1H-indol-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)quinoline-4-carbonyl]amino]propanoate
CID 91615584

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide?
The IUPAC name of N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide (CID 25205091) is N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide.
What is the SMILES notation for N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide?
The canonical SMILES for N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide is COc1cccc2cc(-c3cc(C(=O)NC(CO)Cc4c[nH]c5cccnc45)c4cc(OC(F)(F)F)ccc4n3)oc12.
What is the InChIKey of N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide?
The InChIKey is ZFURRPSUPMOTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O5/c1-40-25-6-2-4-16-11-26(41-28(16)25)24-13-21(20-12-19(42-30(31,32)33)7-8-22(20)37-24)29(39)36-18(15-38)10-17-14-35-23-5-3-9-34-27(17)23/h2-9,11-14,18,35,38H,10,15H2,1H3,(H,36,39).
What are the key properties of N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide?
N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide has a molecular weight of 576.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propan-2-yl]-2-(7-methoxy-1-benzofuran-2-yl)-6-(trifluoromethoxy)quinoline-4-carboxamide is sourced from PubChem (CID 25205091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).