N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide

C26H20ClFN4O2 — CID 118879872

IUPACN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c[nH]1
InChIInChI=1S/C26H20ClFN4O2/c27-21-9-16(6-7-22(21)28)24(14-33)32-26(34)23-10-18(12-29-23)20-13-31-25-19(20)8-17(11-30-25)15-4-2-1-3-5-15/h1-13,24,29,33H,14H2,(H,30,31)(H,32,34)
InChIKeyJMQADOPJNFFVGJ-UHFFFAOYSA-N
MW474.92 g/mol
LogP5.48
Rot. Bonds6

About N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide

N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (PubChem CID 118879872) has the molecular formula C26H20ClFN4O2 and a molecular weight of 474.92 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
PubChem CID118879872
Molecular FormulaC26H20ClFN4O2
Molecular Weight474.92 g/mol
Exact Mass474.13
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide
SMILESO=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c[nH]1
InChIInChI=1S/C26H20ClFN4O2/c27-21-9-16(6-7-22(21)28)24(14-33)32-26(34)23-10-18(12-29-23)20-13-31-25-19(20)8-17(11-30-25)15-4-2-1-3-5-15/h1-13,24,29,33H,14H2,(H,30,31)(H,32,34)
InChIKeyJMQADOPJNFFVGJ-UHFFFAOYSA-N
XLogP5.48
TPSA93.80 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.92
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-(5-methyl-2-phenyl-4-pyridinyl)-1H-pyrrole-2-carboxamide
CID 59015807
CID 169205976
CID 169205976
CID 169205888
CID 169205888
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide
CID 157294657
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[5-pyridin-3-yl-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 154403580
N-[1-(3-chlorophenyl)ethyl]-4-[5-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 118879838
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[5-[1-(2-hydroxyethyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 118879875
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 58641927
N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[4-[3-chloro-4-(methanesulfonamidomethyl)phenyl]-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
CID 135547993
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-chloro-2-(propylamino)-4-pyridinyl]-1H-pyrrole-2-carboxamide
CID 139514473
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-4-(3-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1H-pyrrole-2-carboxamide
CID 118879856
N-[[2-chloro-4-[5-[5-[[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-1H-pyrazol-4-yl]phenyl]methyl]-N-(pyridine-4-carbonyl)pyridine-4-carboxamide
CID 136651363

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide (CID 118879872) is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is O=C(NC(CO)c1ccc(F)c(Cl)c1)c1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)c[nH]1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
The InChIKey is JMQADOPJNFFVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O2/c27-21-9-16(6-7-22(21)28)24(14-33)32-26(34)23-10-18(12-29-23)20-13-31-25-19(20)8-17(11-30-25)15-4-2-1-3-5-15/h1-13,24,29,33H,14H2,(H,30,31)(H,32,34).
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide?
N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 474.92 g/mol, XLogP of 5.48, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 118879872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).