2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid

C25H24FN5O3 — CID 90419989

IUPAC2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(c4cnn(C(C)C(=O)O)c4)CC3)cc12
InChIInChI=1S/C25H24FN5O3/c1-15(25(32)33)31-14-18(13-28-31)30-9-6-16(7-10-30)22-12-21-19(5-8-27-24(21)29-22)20-11-17(26)3-4-23(20)34-2/h3-6,8,11-15H,7,9-10H2,1-2H3,(H,27,29)(H,32,33)
InChIKeyWTAWWSOLJPEOKE-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.51
Rot. Bonds6

About 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid

2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid (PubChem CID 90419989) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid
PubChem CID90419989
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Name2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(c4cnn(C(C)C(=O)O)c4)CC3)cc12
InChIInChI=1S/C25H24FN5O3/c1-15(25(32)33)31-14-18(13-28-31)30-9-6-16(7-10-30)22-12-21-19(5-8-27-24(21)29-22)20-11-17(26)3-4-23(20)34-2/h3-6,8,11-15H,7,9-10H2,1-2H3,(H,27,29)(H,32,33)
InChIKeyWTAWWSOLJPEOKE-UHFFFAOYSA-N
XLogP4.51
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid (CID 90419989) is 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(c4cnn(C(C)C(=O)O)c4)CC3)cc12.
What is the InChIKey of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid?
The InChIKey is WTAWWSOLJPEOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-15(25(32)33)31-14-18(13-28-31)30-9-6-16(7-10-30)22-12-21-19(5-8-27-24(21)29-22)20-11-17(26)3-4-23(20)34-2/h3-6,8,11-15H,7,9-10H2,1-2H3,(H,27,29)(H,32,33).
What are the key properties of 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid?
2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid has a molecular weight of 461.50 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 90419989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).