methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate

C31H30ClFN4O5 — CID 122573936

IUPACmethyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)nc1
InChIInChI=1S/C31H30ClFN4O5/c1-30(2,3)19-14-22(17-7-9-20(32)21(33)13-17)35-23-15-24(42-26(19)23)27(38)37-12-11-36(29(40)31(37,4)5)25-10-8-18(16-34-25)28(39)41-6/h7-10,13-16H,11-12H2,1-6H3
InChIKeyHIBSAEYLYCVGKW-UHFFFAOYSA-N
MW593.06 g/mol
LogP6.03
Rot. Bonds4

About methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate

methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate (PubChem CID 122573936) has the molecular formula C31H30ClFN4O5 and a molecular weight of 593.06 g/mol. Its IUPAC name is methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate
PubChem CID122573936
Molecular FormulaC31H30ClFN4O5
Molecular Weight593.06 g/mol
Exact Mass592.19
IUPAC Namemethyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)nc1
InChIInChI=1S/C31H30ClFN4O5/c1-30(2,3)19-14-22(17-7-9-20(32)21(33)13-17)35-23-15-24(42-26(19)23)27(38)37-12-11-36(29(40)31(37,4)5)25-10-8-18(16-34-25)28(39)41-6/h7-10,13-16H,11-12H2,1-6H3
InChIKeyHIBSAEYLYCVGKW-UHFFFAOYSA-N
XLogP6.03
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.06
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate (CID 122573936) is methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)nc1.
What is the InChIKey of methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is HIBSAEYLYCVGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O5/c1-30(2,3)19-14-22(17-7-9-20(32)21(33)13-17)35-23-15-24(42-26(19)23)27(38)37-12-11-36(29(40)31(37,4)5)25-10-8-18(16-34-25)28(39)41-6/h7-10,13-16H,11-12H2,1-6H3.
What are the key properties of methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate?
methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 593.06 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-2-oxopiperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 122573936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).