5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol

C27H22FN5O2 — CID 137033216

IUPAC5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol
SMILESC=C/C=C(/c1cc(F)cc(OC)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(O)c4)nc23)[nH]c1C
InChIInChI=1S/C27H22FN5O2/c1-4-5-21(16-8-18(28)11-20(10-16)35-3)22-12-25(30-15(22)2)27-26-24(32-33-27)7-6-23(31-26)17-9-19(34)14-29-13-17/h4-14,30,34H,1H2,2-3H3,(H,32,33)/b21-5-
InChIKeyWPCDDBVKRNKQIG-SQFVCTCFSA-N
MW467.50 g/mol
LogP5.79
Rot. Bonds6

About 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol

5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol (PubChem CID 137033216) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol
PubChem CID137033216
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol
SMILESC=C/C=C(/c1cc(F)cc(OC)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(O)c4)nc23)[nH]c1C
InChIInChI=1S/C27H22FN5O2/c1-4-5-21(16-8-18(28)11-20(10-16)35-3)22-12-25(30-15(22)2)27-26-24(32-33-27)7-6-23(31-26)17-9-19(34)14-29-13-17/h4-14,30,34H,1H2,2-3H3,(H,32,33)/b21-5-
InChIKeyWPCDDBVKRNKQIG-SQFVCTCFSA-N
XLogP5.79
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol?
The IUPAC name of 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol (CID 137033216) is 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol.
What is the SMILES notation for 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol?
The canonical SMILES for 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol is C=C/C=C(/c1cc(F)cc(OC)c1)c1cc(-c2n[nH]c3ccc(-c4cncc(O)c4)nc23)[nH]c1C.
What is the InChIKey of 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol?
The InChIKey is WPCDDBVKRNKQIG-SQFVCTCFSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-4-5-21(16-8-18(28)11-20(10-16)35-3)22-12-25(30-15(22)2)27-26-24(32-33-27)7-6-23(31-26)17-9-19(34)14-29-13-17/h4-14,30,34H,1H2,2-3H3,(H,32,33)/b21-5-.
What are the key properties of 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol?
5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol has a molecular weight of 467.50 g/mol, XLogP of 5.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[(1Z)-1-(3-fluoro-5-methoxyphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-ol is sourced from PubChem (CID 137033216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).