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

C33H30FN5O — CID 166509744

IUPAC2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3cccc(F)c3)c3nc5ncccc5[nH]3)C4)cc2)CC1
InChIInChI=1S/C33H30FN5O/c1-38-16-13-23(14-17-38)21-7-9-22(10-8-21)24-11-12-26-20-39(33(40)28(26)19-24)30(25-4-2-5-27(34)18-25)32-36-29-6-3-15-35-31(29)37-32/h2-12,15,18-19,23,30H,13-14,16-17,20H2,1H3,(H,35,36,37)
InChIKeyMRVSIVCWZANNQX-UHFFFAOYSA-N
MW531.64 g/mol
LogP6.32
Rot. Bonds5

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

2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (PubChem CID 166509744) has the molecular formula C33H30FN5O and a molecular weight of 531.64 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
PubChem CID166509744
Molecular FormulaC33H30FN5O
Molecular Weight531.64 g/mol
Exact Mass531.24
IUPAC Name2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3cccc(F)c3)c3nc5ncccc5[nH]3)C4)cc2)CC1
InChIInChI=1S/C33H30FN5O/c1-38-16-13-23(14-17-38)21-7-9-22(10-8-21)24-11-12-26-20-39(33(40)28(26)19-24)30(25-4-2-5-27(34)18-25)32-36-29-6-3-15-35-31(29)37-32/h2-12,15,18-19,23,30H,13-14,16-17,20H2,1H3,(H,35,36,37)
InChIKeyMRVSIVCWZANNQX-UHFFFAOYSA-N
XLogP6.32
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one (CID 166509744) is 2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(c3cccc(F)c3)c3nc5ncccc5[nH]3)C4)cc2)CC1.
What is the InChIKey of 2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
The InChIKey is MRVSIVCWZANNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN5O/c1-38-16-13-23(14-17-38)21-7-9-22(10-8-21)24-11-12-26-20-39(33(40)28(26)19-24)30(25-4-2-5-27(34)18-25)32-36-29-6-3-15-35-31(29)37-32/h2-12,15,18-19,23,30H,13-14,16-17,20H2,1H3,(H,35,36,37).
What are the key properties of 2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one?
2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one has a molecular weight of 531.64 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)-(1H-imidazo[4,5-b]pyridin-2-yl)methyl]-6-[4-(1-methylpiperidin-4-yl)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 166509744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).