2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

C33H30FN5O2 — CID 164883986

IUPAC2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccncc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C33H30FN5O2/c1-38-14-11-22(12-15-38)20-2-4-21(5-3-20)23-6-7-24-19-39(33(41)26(24)16-23)31(27-17-25(34)8-9-30(27)40)32-36-28-10-13-35-18-29(28)37-32/h2-10,13,16-18,22,31,40H,11-12,14-15,19H2,1H3,(H,36,37)
InChIKeyDPXWEMQTRPQCPG-UHFFFAOYSA-N
MW547.63 g/mol
LogP6.02
Rot. Bonds5

About 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one

2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 164883986) has the molecular formula C33H30FN5O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID164883986
Molecular FormulaC33H30FN5O2
Molecular Weight547.63 g/mol
Exact Mass547.24
IUPAC Name2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccncc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C33H30FN5O2/c1-38-14-11-22(12-15-38)20-2-4-21(5-3-20)23-6-7-24-19-39(33(41)26(24)16-23)31(27-17-25(34)8-9-30(27)40)32-36-28-10-13-35-18-29(28)37-32/h2-10,13,16-18,22,31,40H,11-12,14-15,19H2,1H3,(H,36,37)
InChIKeyDPXWEMQTRPQCPG-UHFFFAOYSA-N
XLogP6.02
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.63
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 164883986) is 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3nc5ccncc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.
What is the InChIKey of 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is DPXWEMQTRPQCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O2/c1-38-14-11-22(12-15-38)20-2-4-21(5-3-20)23-6-7-24-19-39(33(41)26(24)16-23)31(27-17-25(34)8-9-30(27)40)32-36-28-10-13-35-18-29(28)37-32/h2-10,13,16-18,22,31,40H,11-12,14-15,19H2,1H3,(H,36,37).
What are the key properties of 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 547.63 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-hydroxyphenyl)-(3H-imidazo[4,5-c]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 164883986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).