5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

C29H29FN6O2 — CID 24991119

IUPAC5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2F)CC1
InChIInChI=1S/C29H29FN6O2/c1-18(2)34-11-13-35(14-12-34)29(38)23-6-4-21(16-24(23)30)33-25-7-8-26(36-10-9-31-27(25)36)19-3-5-22-20(15-19)17-32-28(22)37/h3-10,15-16,18,33H,11-14,17H2,1-2H3,(H,32,37)
InChIKeyMHSQYQFDYQYBKM-UHFFFAOYSA-N
MW512.59 g/mol
LogP4.29
Rot. Bonds5

About 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one

5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 24991119) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID24991119
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Name5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
SMILESCC(C)N1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2F)CC1
InChIInChI=1S/C29H29FN6O2/c1-18(2)34-11-13-35(14-12-34)29(38)23-6-4-21(16-24(23)30)33-25-7-8-26(36-10-9-31-27(25)36)19-3-5-22-20(15-19)17-32-28(22)37/h3-10,15-16,18,33H,11-14,17H2,1-2H3,(H,32,37)
InChIKeyMHSQYQFDYQYBKM-UHFFFAOYSA-N
XLogP4.29
TPSA81.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one (CID 24991119) is 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is CC(C)N1CCN(C(=O)c2ccc(Nc3ccc(-c4ccc5c(c4)CNC5=O)n4ccnc34)cc2F)CC1.
What is the InChIKey of 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is MHSQYQFDYQYBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-18(2)34-11-13-35(14-12-34)29(38)23-6-4-21(16-24(23)30)33-25-7-8-26(36-10-9-31-27(25)36)19-3-5-22-20(15-19)17-32-28(22)37/h3-10,15-16,18,33H,11-14,17H2,1-2H3,(H,32,37).
What are the key properties of 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one?
5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 512.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[3-fluoro-4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 24991119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).