4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyrimidin-2-ylpiperazin-2-one

C28H27ClFN5O3 — CID 122573927

IUPAC4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyrimidin-2-ylpiperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ncccn4)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H27ClFN5O3/c1-27(2,3)17-14-20(16-7-8-18(29)19(30)13-16)33-21-15-22(38-23(17)21)24(36)35-12-11-34(25(37)28(35,4)5)26-31-9-6-10-32-26/h6-10,13-15H,11-12H2,1-5H3
InChIKeySURBHSQVIFWNSK-UHFFFAOYSA-N
MW536.01 g/mol
LogP5.64
Rot. Bonds3

About 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyrimidin-2-ylpiperazin-2-one

4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyrimidin-2-ylpiperazin-2-one (PubChem CID 122573927) has the molecular formula C28H27ClFN5O3 and a molecular weight of 536.01 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-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-2-one
PubChem CID122573927
Molecular FormulaC28H27ClFN5O3
Molecular Weight536.01 g/mol
Exact Mass535.18
IUPAC Name4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyrimidin-2-ylpiperazin-2-one
SMILESCC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ncccn4)C(=O)C3(C)C)oc12
InChIInChI=1S/C28H27ClFN5O3/c1-27(2,3)17-14-20(16-7-8-18(29)19(30)13-16)33-21-15-22(38-23(17)21)24(36)35-12-11-34(25(37)28(35,4)5)26-31-9-6-10-32-26/h6-10,13-15H,11-12H2,1-5H3
InChIKeySURBHSQVIFWNSK-UHFFFAOYSA-N
XLogP5.64
TPSA92.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-2-one (CID 122573927) is 4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-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-pyrimidin-2-ylpiperazin-2-one is CC(C)(C)c1cc(-c2ccc(Cl)c(F)c2)nc2cc(C(=O)N3CCN(c4ncccn4)C(=O)C3(C)C)oc12.
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-pyrimidin-2-ylpiperazin-2-one?
The InChIKey is SURBHSQVIFWNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3/c1-27(2,3)17-14-20(16-7-8-18(29)19(30)13-16)33-21-15-22(38-23(17)21)24(36)35-12-11-34(25(37)28(35,4)5)26-31-9-6-10-32-26/h6-10,13-15H,11-12H2,1-5H3.
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-pyrimidin-2-ylpiperazin-2-one?
4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethyl-1-pyrimidin-2-ylpiperazin-2-one has a molecular weight of 536.01 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-pyrimidin-2-ylpiperazin-2-one is sourced from PubChem (CID 122573927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).