5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid

C29H32ClFN4O3 — CID 177190077

About 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid

5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid (PubChem CID 177190077) has the molecular formula C29H32ClFN4O3 and a molecular weight of 539.05 g/mol. Its IUPAC name is 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
• PubChem CID: 177190077
• Molecular Formula: C29H32ClFN4O3
• Molecular Weight: 539.05 g/mol
• Exact Mass: 538.21
• IUPAC Name: 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid
• SMILES: C=C(CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)N(C)c1cc(C(=O)O)c(C)nc1C
• InChI: InChI=1S/C29H32ClFN4O3/c1-18(34(4)27-15-24(29(36)37)19(2)32-20(27)3)16-35-12-10-21(11-13-35)26-6-5-7-28(33-26)38-17-22-8-9-23(30)14-25(22)31/h5-9,14-15,21H,1,10-13,16-17H2,2-4H3,(H,36,37)
• InChIKey: NJXXPOVSIUBBNC-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.05
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid?

The IUPAC name of 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid (CID 177190077) is 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid.

What is the SMILES notation for 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid?

The canonical SMILES for 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid is C=C(CN1CCC(c2cccc(OCc3ccc(Cl)cc3F)n2)CC1)N(C)c1cc(C(=O)O)c(C)nc1C.

What is the InChIKey of 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid?

The InChIKey is NJXXPOVSIUBBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN4O3/c1-18(34(4)27-15-24(29(36)37)19(2)32-20(27)3)16-35-12-10-21(11-13-35)26-6-5-7-28(33-26)38-17-22-8-9-23(30)14-25(22)31/h5-9,14-15,21H,1,10-13,16-17H2,2-4H3,(H,36,37).

What are the key properties of 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid?

5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid has a molecular weight of 539.05 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]prop-1-en-2-yl-methylamino]-2,6-dimethylpyridine-3-carboxylic acid is sourced from PubChem (CID 177190077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).