2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C32H43ClFN3O4 — CID 142398920

About 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 142398920) has the molecular formula C32H43ClFN3O4 and a molecular weight of 588.16 g/mol. Its IUPAC name is 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 142398920
• Molecular Formula: C32H43ClFN3O4
• Molecular Weight: 588.16 g/mol
• Exact Mass: 587.29
• IUPAC Name: 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.Cc1ncc(-c2cnc(OCCC3=CCCC=C3F)c(Cl)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C28H33ClFN3O3.C4H10O/c1-18-21(15-25(34)35)26(33-11-9-28(2,3)10-12-33)22(17-31-18)20-14-23(29)27(32-16-20)36-13-8-19-6-4-5-7-24(19)30;1-4(2,3)5/h6-7,14,16-17H,4-5,8-13,15H2,1-3H3,(H,34,35);5H,1-3H3
• InChIKey: LHBNNDOHJQTEQH-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.16
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 142398920) is 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1ncc(-c2cnc(OCCC3=CCCC=C3F)c(Cl)c2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The InChIKey is LHBNNDOHJQTEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN3O3.C4H10O/c1-18-21(15-25(34)35)26(33-11-9-28(2,3)10-12-33)22(17-31-18)20-14-23(29)27(32-16-20)36-13-8-19-6-4-5-7-24(19)30;1-4(2,3)5/h6-7,14,16-17H,4-5,8-13,15H2,1-3H3,(H,34,35);5H,1-3H3.

What are the key properties of 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 588.16 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-6-[2-(6-fluorocyclohexa-1,5-dien-1-yl)ethoxy]-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).