4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one

C36H37ClFN5O4 — CID 122574200

IUPAC4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(Cn2nc(C)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1
InChIInChI=1S/C36H37ClFN5O4/c1-21-16-31(43(40-21)20-22-8-11-24(46-7)12-9-22)41-14-15-42(36(5,6)34(41)45)33(44)30-19-29-32(47-30)25(35(2,3)4)18-28(39-29)23-10-13-26(37)27(38)17-23/h8-13,16-19H,14-15,20H2,1-7H3
InChIKeyXWVSQTUWTULBSQ-UHFFFAOYSA-N
MW658.17 g/mol
LogP7.41
Rot. Bonds6

About 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one (PubChem CID 122574200) has the molecular formula C36H37ClFN5O4 and a molecular weight of 658.17 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one
PubChem CID122574200
Molecular FormulaC36H37ClFN5O4
Molecular Weight658.17 g/mol
Exact Mass657.25
IUPAC Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one
SMILESCOc1ccc(Cn2nc(C)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1
InChIInChI=1S/C36H37ClFN5O4/c1-21-16-31(43(40-21)20-22-8-11-24(46-7)12-9-22)41-14-15-42(36(5,6)34(41)45)33(44)30-19-29-32(47-30)25(35(2,3)4)18-28(39-29)23-10-13-26(37)27(38)17-23/h8-13,16-19H,14-15,20H2,1-7H3
InChIKeyXWVSQTUWTULBSQ-UHFFFAOYSA-N
XLogP7.41
TPSA93.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.17
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one (CID 122574200) is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one is COc1ccc(Cn2nc(C)cc2N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)cc1.
What is the InChIKey of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one?
The InChIKey is XWVSQTUWTULBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN5O4/c1-21-16-31(43(40-21)20-22-8-11-24(46-7)12-9-22)41-14-15-42(36(5,6)34(41)45)33(44)30-19-29-32(47-30)25(35(2,3)4)18-28(39-29)23-10-13-26(37)27(38)17-23/h8-13,16-19H,14-15,20H2,1-7H3.
What are the key properties of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one?
4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one has a molecular weight of 658.17 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-1-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 122574200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).