3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C33H33F2N5O3 — CID 134272629

About 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134272629) has the molecular formula C33H33F2N5O3 and a molecular weight of 585.66 g/mol. Its IUPAC name is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• PubChem CID: 134272629
• Molecular Formula: C33H33F2N5O3
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.26
• IUPAC Name: 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
• SMILES: O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(C(=O)N3CCCCC3)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
• InChI: InChI=1S/C33H33F2N5O3/c34-22-14-23-24(17-36-30(23)25(35)15-22)31-37-26(18-4-10-21(11-5-18)32(41)40-12-2-1-3-13-40)16-27(39-31)38-29-20-8-6-19(7-9-20)28(29)33(42)43/h4-5,10-11,14-17,19-20,28-29,36H,1-3,6-9,12-13H2,(H,42,43)(H,37,38,39)
• InChIKey: ZMGWDXNVRRZMKF-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The IUPAC name of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134272629) is 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

What is the SMILES notation for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The canonical SMILES for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(C(=O)N3CCCCC3)cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.

What is the InChIKey of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

The InChIKey is ZMGWDXNVRRZMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O3/c34-22-14-23-24(17-36-30(23)25(35)15-22)31-37-26(18-4-10-21(11-5-18)32(41)40-12-2-1-3-13-40)16-27(39-31)38-29-20-8-6-19(7-9-20)28(29)33(42)43/h4-5,10-11,14-17,19-20,28-29,36H,1-3,6-9,12-13H2,(H,42,43)(H,37,38,39).

What are the key properties of 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?

3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 585.66 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(5,7-difluoro-1H-indol-3-yl)-6-[4-(piperidine-1-carbonyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134272629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).