4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one

C28H29ClFN5O3 — CID 122573844

IUPAC4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one
SMILESCc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1
InChIInChI=1S/C28H29ClFN5O3/c1-15-11-23(33-32-15)34-9-10-35(28(5,6)26(34)37)25(36)22-14-21-24(38-22)17(27(2,3)4)13-20(31-21)16-7-8-18(29)19(30)12-16/h7-8,11-14H,9-10H2,1-6H3,(H,32,33)
InChIKeySHNHTQDBIBCCIB-UHFFFAOYSA-N
MW538.02 g/mol
LogP5.88
Rot. Bonds3

About 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one (PubChem CID 122573844) has the molecular formula C28H29ClFN5O3 and a molecular weight of 538.02 g/mol. Its IUPAC name is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one.

Molecular Properties

Compound Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one
PubChem CID122573844
Molecular FormulaC28H29ClFN5O3
Molecular Weight538.02 g/mol
Exact Mass537.19
IUPAC Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one
SMILESCc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1
InChIInChI=1S/C28H29ClFN5O3/c1-15-11-23(33-32-15)34-9-10-35(28(5,6)26(34)37)25(36)22-14-21-24(38-22)17(27(2,3)4)13-20(31-21)16-7-8-18(29)19(30)12-16/h7-8,11-14H,9-10H2,1-6H3,(H,32,33)
InChIKeySHNHTQDBIBCCIB-UHFFFAOYSA-N
XLogP5.88
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.02
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?
The IUPAC name of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one (CID 122573844) is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one.
What is the SMILES notation for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?
The canonical SMILES for 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one is Cc1cc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2=O)n[nH]1.
What is the InChIKey of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?
The InChIKey is SHNHTQDBIBCCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN5O3/c1-15-11-23(33-32-15)34-9-10-35(28(5,6)26(34)37)25(36)22-14-21-24(38-22)17(27(2,3)4)13-20(31-21)16-7-8-18(29)19(30)12-16/h7-8,11-14H,9-10H2,1-6H3,(H,32,33).
What are the key properties of 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one?
4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one has a molecular weight of 538.02 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3,3-dimethyl-1-(5-methyl-1H-pyrazol-3-yl)piperazin-2-one is sourced from PubChem (CID 122573844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).