7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one

C29H27ClFN5O3 — CID 147015106

IUPAC7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)[nH]c2nccc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4-c4ccc(Cl)cc4)c(F)c3)c21
InChIInChI=1S/C29H27ClFN5O3/c1-29(2,3)25-15-20(36(34-25)19-8-6-18(30)7-9-19)14-21(37)13-17-5-10-22(16-23(17)31)39-24-11-12-32-27-26(24)35(4)28(38)33-27/h5-12,15-16H,13-14H2,1-4H3,(H,32,33,38)
InChIKeyAUPSIIVRZWPKKI-UHFFFAOYSA-N
MW548.02 g/mol
LogP5.68
Rot. Bonds7

About 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one

7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one (PubChem CID 147015106) has the molecular formula C29H27ClFN5O3 and a molecular weight of 548.02 g/mol. Its IUPAC name is 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one
PubChem CID147015106
Molecular FormulaC29H27ClFN5O3
Molecular Weight548.02 g/mol
Exact Mass547.18
IUPAC Name7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one
SMILESCn1c(=O)[nH]c2nccc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4-c4ccc(Cl)cc4)c(F)c3)c21
InChIInChI=1S/C29H27ClFN5O3/c1-29(2,3)25-15-20(36(34-25)19-8-6-18(30)7-9-19)14-21(37)13-17-5-10-22(16-23(17)31)39-24-11-12-32-27-26(24)35(4)28(38)33-27/h5-12,15-16H,13-14H2,1-4H3,(H,32,33,38)
InChIKeyAUPSIIVRZWPKKI-UHFFFAOYSA-N
XLogP5.68
TPSA94.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.02
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one (CID 147015106) is 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one is Cn1c(=O)[nH]c2nccc(Oc3ccc(CC(=O)Cc4cc(C(C)(C)C)nn4-c4ccc(Cl)cc4)c(F)c3)c21.
What is the InChIKey of 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one?
The InChIKey is AUPSIIVRZWPKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN5O3/c1-29(2,3)25-15-20(36(34-25)19-8-6-18(30)7-9-19)14-21(37)13-17-5-10-22(16-23(17)31)39-24-11-12-32-27-26(24)35(4)28(38)33-27/h5-12,15-16H,13-14H2,1-4H3,(H,32,33,38).
What are the key properties of 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one?
7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one has a molecular weight of 548.02 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-[3-tert-butyl-1-(4-chlorophenyl)pyrazol-5-yl]-2-oxopropyl]-3-fluorophenoxy]-1-methyl-3H-imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 147015106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).