6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid

C30H32F2N4O2 — CID 59399198

IUPAC6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid
SMILESCC(C)(C)C1=CC(N(c2cccc(C(=O)O)n2)c2cccc(-c3ccc(F)nc3F)n2)CC(C(C)(C)C)=C1
InChIInChI=1S/C30H32F2N4O2/c1-29(2,3)18-15-19(30(4,5)6)17-20(16-18)36(26-12-8-10-23(34-26)28(37)38)25-11-7-9-22(33-25)21-13-14-24(31)35-27(21)32/h7-16,20H,17H2,1-6H3,(H,37,38)
InChIKeyIEYLSOJVRFDQLJ-UHFFFAOYSA-N
MW518.61 g/mol
LogP7.37
Rot. Bonds5

About 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid

6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid (PubChem CID 59399198) has the molecular formula C30H32F2N4O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid
PubChem CID59399198
Molecular FormulaC30H32F2N4O2
Molecular Weight518.61 g/mol
Exact Mass518.25
IUPAC Name6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid
SMILESCC(C)(C)C1=CC(N(c2cccc(C(=O)O)n2)c2cccc(-c3ccc(F)nc3F)n2)CC(C(C)(C)C)=C1
InChIInChI=1S/C30H32F2N4O2/c1-29(2,3)18-15-19(30(4,5)6)17-20(16-18)36(26-12-8-10-23(34-26)28(37)38)25-11-7-9-22(33-25)21-13-14-24(31)35-27(21)32/h7-16,20H,17H2,1-6H3,(H,37,38)
InChIKeyIEYLSOJVRFDQLJ-UHFFFAOYSA-N
XLogP7.37
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid with MolForge

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Related Compounds

US10513493, Example 20
CID 118301993
US10513493, Example 24
CID 118301996
US10513493, Example 26
CID 118302022
2-(4-Benzhydrylpiperazin-1-yl)-6-methylpyrimidine-4-carboxylic acid
CID 60176612
6-[[2-(Dimethylamino)phenyl]methyl-methylamino]pyridine-2-carboxylic acid
CID 122057521
6-[[(2S)-2-hydroxy-3-phenylpropyl]-methylamino]pyridine-2-carboxylic acid
CID 164634556
6-{4-[6-(4-Fluoro-phenyl)-2-(2-(R)-methyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-3-(R)-methyl-piperazin-1-yl}-5-methyl-pyridine-2-carboxylic acid
CID 11562238
6-[3-(3-fluorophenyl)-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 24883137
6-[3-(2-fluorophenyl)-4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 24883171
6-[2-[6-(2,6-Difluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
CID 58444383
6-[2-[6-(2,4-Difluorophenyl)-2-pyridinyl]propan-2-yl]pyridine-2-carboxylic acid
CID 58640753
6-{4-[6-(4-Fluoro-phenyl)-2-(2-(R)-methyl-pyrrolidin-1-yl)-pyrimidin-4-yl]-3-(R)-methyl-piperazin-1-yl}-5-methyl-pyridine-2-carboxylic acid methyl ester
CID 59168377

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid (CID 59399198) is 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid is CC(C)(C)C1=CC(N(c2cccc(C(=O)O)n2)c2cccc(-c3ccc(F)nc3F)n2)CC(C(C)(C)C)=C1.
What is the InChIKey of 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid?
The InChIKey is IEYLSOJVRFDQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N4O2/c1-29(2,3)18-15-19(30(4,5)6)17-20(16-18)36(26-12-8-10-23(34-26)28(37)38)25-11-7-9-22(33-25)21-13-14-24(31)35-27(21)32/h7-16,20H,17H2,1-6H3,(H,37,38).
What are the key properties of 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid?
6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid has a molecular weight of 518.61 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-ditert-butylcyclohexa-2,4-dien-1-yl)-[6-(2,6-difluoro-3-pyridinyl)-2-pyridinyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 59399198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).