6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

C29H33F2N5O3 — CID 177322850

IUPAC6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3ccc(Nc4ccc(F)c(F)c4)c(C(C)C)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C29H33F2N5O3/c1-16(2)26-22(33-19-7-8-20(30)21(31)14-19)9-10-23(34-26)27(37)36-12-11-35(15-29(36,5)6)24-13-17(3)25(28(38)39)18(4)32-24/h7-10,13-14,16,33H,11-12,15H2,1-6H3,(H,38,39)
InChIKeyLURGHLDUTDHXAI-UHFFFAOYSA-N
MW537.61 g/mol
LogP5.68
Rot. Bonds6

About 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid

6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (PubChem CID 177322850) has the molecular formula C29H33F2N5O3 and a molecular weight of 537.61 g/mol. Its IUPAC name is 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
PubChem CID177322850
Molecular FormulaC29H33F2N5O3
Molecular Weight537.61 g/mol
Exact Mass537.26
IUPAC Name6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid
SMILESCc1cc(N2CCN(C(=O)c3ccc(Nc4ccc(F)c(F)c4)c(C(C)C)n3)C(C)(C)C2)nc(C)c1C(=O)O
InChIInChI=1S/C29H33F2N5O3/c1-16(2)26-22(33-19-7-8-20(30)21(31)14-19)9-10-23(34-26)27(37)36-12-11-35(15-29(36,5)6)24-13-17(3)25(28(38)39)18(4)32-24/h7-10,13-14,16,33H,11-12,15H2,1-6H3,(H,38,39)
InChIKeyLURGHLDUTDHXAI-UHFFFAOYSA-N
XLogP5.68
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.61
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid (CID 177322850) is 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is Cc1cc(N2CCN(C(=O)c3ccc(Nc4ccc(F)c(F)c4)c(C(C)C)n3)C(C)(C)C2)nc(C)c1C(=O)O.
What is the InChIKey of 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
The InChIKey is LURGHLDUTDHXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O3/c1-16(2)26-22(33-19-7-8-20(30)21(31)14-19)9-10-23(34-26)27(37)36-12-11-35(15-29(36,5)6)24-13-17(3)25(28(38)39)18(4)32-24/h7-10,13-14,16,33H,11-12,15H2,1-6H3,(H,38,39).
What are the key properties of 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid?
6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid has a molecular weight of 537.61 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-(3,4-difluoroanilino)-6-propan-2-ylpyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-2,4-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 177322850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).