5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine

C23H19FN6O — CID 90031226

IUPAC5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine
SMILESCOc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cnc1N
InChIInChI=1S/C23H19FN6O/c1-31-21-7-16(8-26-22(21)25)15-6-19-20(11-28-23(19)27-9-15)17-10-29-30(13-17)12-14-3-2-4-18(24)5-14/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,28)
InChIKeyYNBGWUMPRQXVOA-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.27
Rot. Bonds5

About 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine

5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine (PubChem CID 90031226) has the molecular formula C23H19FN6O and a molecular weight of 414.44 g/mol. Its IUPAC name is 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine.

Molecular Properties

Compound Name5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine
PubChem CID90031226
Molecular FormulaC23H19FN6O
Molecular Weight414.44 g/mol
Exact Mass414.16
IUPAC Name5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine
SMILESCOc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cnc1N
InChIInChI=1S/C23H19FN6O/c1-31-21-7-16(8-26-22(21)25)15-6-19-20(11-28-23(19)27-9-15)17-10-29-30(13-17)12-14-3-2-4-18(24)5-14/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,28)
InChIKeyYNBGWUMPRQXVOA-UHFFFAOYSA-N
XLogP4.27
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine?
The IUPAC name of 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine (CID 90031226) is 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine.
What is the SMILES notation for 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine?
The canonical SMILES for 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine is COc1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc(F)c5)c4)c3c2)cnc1N.
What is the InChIKey of 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine?
The InChIKey is YNBGWUMPRQXVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O/c1-31-21-7-16(8-26-22(21)25)15-6-19-20(11-28-23(19)27-9-15)17-10-29-30(13-17)12-14-3-2-4-18(24)5-14/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,28).
What are the key properties of 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine?
5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine has a molecular weight of 414.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-methoxypyridin-2-amine is sourced from PubChem (CID 90031226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).