2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

C25H33F3N4O3 — CID 134399014

IUPAC2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCC[C@H]1CC(C)(C)N(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)O)CC1C
InChIInChI=1S/C25H33F3N4O3/c1-5-17-14-23(3,4)31(15-16(17)2)21-18(22(33)34)6-7-19(29-21)32-12-8-20(30-32)35-13-11-24(9-10-24)25(26,27)28/h6-8,12,16-17H,5,9-11,13-15H2,1-4H3,(H,33,34)/t16?,17-/m0/s1
InChIKeyULZKZRWRVBFFQV-DJNXLDHESA-N
MW494.56 g/mol
LogP5.73
Rot. Bonds8

About 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 134399014) has the molecular formula C25H33F3N4O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID134399014
Molecular FormulaC25H33F3N4O3
Molecular Weight494.56 g/mol
Exact Mass494.25
IUPAC Name2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCC[C@H]1CC(C)(C)N(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)O)CC1C
InChIInChI=1S/C25H33F3N4O3/c1-5-17-14-23(3,4)31(15-16(17)2)21-18(22(33)34)6-7-19(29-21)32-12-8-20(30-32)35-13-11-24(9-10-24)25(26,27)28/h6-8,12,16-17H,5,9-11,13-15H2,1-4H3,(H,33,34)/t16?,17-/m0/s1
InChIKeyULZKZRWRVBFFQV-DJNXLDHESA-N
XLogP5.73
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 134399014) is 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is CC[C@H]1CC(C)(C)N(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)O)CC1C.
What is the InChIKey of 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ULZKZRWRVBFFQV-DJNXLDHESA-N. The full InChI is InChI=1S/C25H33F3N4O3/c1-5-17-14-23(3,4)31(15-16(17)2)21-18(22(33)34)6-7-19(29-21)32-12-8-20(30-32)35-13-11-24(9-10-24)25(26,27)28/h6-8,12,16-17H,5,9-11,13-15H2,1-4H3,(H,33,34)/t16?,17-/m0/s1.
What are the key properties of 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 494.56 g/mol, XLogP of 5.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-ethyl-2,2,5-trimethylpiperidin-1-yl]-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134399014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).