2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid

C31H32ClFN4O4 — CID 122573998

IUPAC2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid
SMILESCc1ccnc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)c1C(=O)O
InChIInChI=1S/C31H32ClFN4O4/c1-17-9-10-34-27(25(17)29(39)40)36-11-12-37(31(5,6)16-36)28(38)24-15-23-26(41-24)19(30(2,3)4)14-22(35-23)18-7-8-20(32)21(33)13-18/h7-10,13-15H,11-12,16H2,1-6H3,(H,39,40)
InChIKeyJJHLBOGBOLDHLM-UHFFFAOYSA-N
MW579.07 g/mol
LogP6.73
Rot. Bonds4

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

2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid (PubChem CID 122573998) has the molecular formula C31H32ClFN4O4 and a molecular weight of 579.07 g/mol. Its IUPAC name is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid
PubChem CID122573998
Molecular FormulaC31H32ClFN4O4
Molecular Weight579.07 g/mol
Exact Mass578.21
IUPAC Name2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid
SMILESCc1ccnc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)c1C(=O)O
InChIInChI=1S/C31H32ClFN4O4/c1-17-9-10-34-27(25(17)29(39)40)36-11-12-37(31(5,6)16-36)28(38)24-15-23-26(41-24)19(30(2,3)4)14-22(35-23)18-7-8-20(32)21(33)13-18/h7-10,13-15H,11-12,16H2,1-6H3,(H,39,40)
InChIKeyJJHLBOGBOLDHLM-UHFFFAOYSA-N
XLogP6.73
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid (CID 122573998) is 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid is Cc1ccnc(N2CCN(C(=O)c3cc4nc(-c5ccc(Cl)c(F)c5)cc(C(C)(C)C)c4o3)C(C)(C)C2)c1C(=O)O.
What is the InChIKey of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid?
The InChIKey is JJHLBOGBOLDHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O4/c1-17-9-10-34-27(25(17)29(39)40)36-11-12-37(31(5,6)16-36)28(38)24-15-23-26(41-24)19(30(2,3)4)14-22(35-23)18-7-8-20(32)21(33)13-18/h7-10,13-15H,11-12,16H2,1-6H3,(H,39,40).
What are the key properties of 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid?
2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid has a molecular weight of 579.07 g/mol, XLogP of 6.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-tert-butyl-5-(4-chloro-3-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-4-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 122573998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).