(2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid

C31H37ClFN3O5 — CID 134296721

IUPAC(2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)[C@@H](CC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1)C(=O)O
InChIInChI=1S/C31H37ClFN3O5/c1-17(2)19(29(39)40)13-26(37)35-10-11-36(31(6,7)16-35)28(38)25-15-24-27(41-25)20(30(3,4)5)14-23(34-24)18-8-9-21(32)22(33)12-18/h8-9,12,14-15,17,19H,10-11,13,16H2,1-7H3,(H,39,40)/t19-/m1/s1
InChIKeyLGGJPNQWSDYLAS-LJQANCHMSA-N
MW586.10 g/mol
LogP6.39
Rot. Bonds6

About (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid

(2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 134296721) has the molecular formula C31H37ClFN3O5 and a molecular weight of 586.10 g/mol. Its IUPAC name is (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID134296721
Molecular FormulaC31H37ClFN3O5
Molecular Weight586.10 g/mol
Exact Mass585.24
IUPAC Name(2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)[C@@H](CC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1)C(=O)O
InChIInChI=1S/C31H37ClFN3O5/c1-17(2)19(29(39)40)13-26(37)35-10-11-36(31(6,7)16-35)28(38)25-15-24-27(41-25)20(30(3,4)5)14-23(34-24)18-8-9-21(32)22(33)12-18/h8-9,12,14-15,17,19H,10-11,13,16H2,1-7H3,(H,39,40)/t19-/m1/s1
InChIKeyLGGJPNQWSDYLAS-LJQANCHMSA-N
XLogP6.39
TPSA103.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.10
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid (CID 134296721) is (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)[C@@H](CC(=O)N1CCN(C(=O)c2cc3nc(-c4ccc(Cl)c(F)c4)cc(C(C)(C)C)c3o2)C(C)(C)C1)C(=O)O.
What is the InChIKey of (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is LGGJPNQWSDYLAS-LJQANCHMSA-N. The full InChI is InChI=1S/C31H37ClFN3O5/c1-17(2)19(29(39)40)13-26(37)35-10-11-36(31(6,7)16-35)28(38)25-15-24-27(41-25)20(30(3,4)5)14-23(34-24)18-8-9-21(32)22(33)12-18/h8-9,12,14-15,17,19H,10-11,13,16H2,1-7H3,(H,39,40)/t19-/m1/s1.
What are the key properties of (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid?
(2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 586.10 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 134296721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).