2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide

C26H21FN4O2S — CID 162687175

IUPAC2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide
SMILESCC(C(=O)Nc1cc(-c2[nH]c3ccn(C)c(=O)c3c2-c2cccs2)ccn1)c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2S/c1-15(16-5-7-18(27)8-6-16)25(32)30-21-14-17(9-11-28-21)24-23(20-4-3-13-34-20)22-19(29-24)10-12-31(2)26(22)33/h3-15,29H,1-2H3,(H,28,30,32)
InChIKeyNHWOIUQSMAGREQ-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.54
Rot. Bonds5

About 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide

2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide (PubChem CID 162687175) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide
PubChem CID162687175
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC Name2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide
SMILESCC(C(=O)Nc1cc(-c2[nH]c3ccn(C)c(=O)c3c2-c2cccs2)ccn1)c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2S/c1-15(16-5-7-18(27)8-6-16)25(32)30-21-14-17(9-11-28-21)24-23(20-4-3-13-34-20)22-19(29-24)10-12-31(2)26(22)33/h3-15,29H,1-2H3,(H,28,30,32)
InChIKeyNHWOIUQSMAGREQ-UHFFFAOYSA-N
XLogP5.54
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide (CID 162687175) is 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide is CC(C(=O)Nc1cc(-c2[nH]c3ccn(C)c(=O)c3c2-c2cccs2)ccn1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide?
The InChIKey is NHWOIUQSMAGREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c1-15(16-5-7-18(27)8-6-16)25(32)30-21-14-17(9-11-28-21)24-23(20-4-3-13-34-20)22-19(29-24)10-12-31(2)26(22)33/h3-15,29H,1-2H3,(H,28,30,32).
What are the key properties of 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide?
2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide has a molecular weight of 472.55 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-thiophen-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]propanamide is sourced from PubChem (CID 162687175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).