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

C22H27F3N4O3 — CID 134393669

IUPAC6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)O)C(C)(C)C1
InChIInChI=1S/C22H27F3N4O3/c1-14-12-20(2,3)28(13-14)18-15(19(30)31)4-5-16(26-18)29-10-6-17(27-29)32-11-9-21(7-8-21)22(23,24)25/h4-6,10,14H,7-9,11-13H2,1-3H3,(H,30,31)/t14-/m0/s1
InChIKeyUTDHWGCOLJNWKC-AWEZNQCLSA-N
MW452.48 g/mol
LogP4.70
Rot. Bonds7

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

6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 134393669) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid
PubChem CID134393669
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)O)C(C)(C)C1
InChIInChI=1S/C22H27F3N4O3/c1-14-12-20(2,3)28(13-14)18-15(19(30)31)4-5-16(26-18)29-10-6-17(27-29)32-11-9-21(7-8-21)22(23,24)25/h4-6,10,14H,7-9,11-13H2,1-3H3,(H,30,31)/t14-/m0/s1
InChIKeyUTDHWGCOLJNWKC-AWEZNQCLSA-N
XLogP4.70
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 90205282
CID 90205282
CID 90205481
CID 90205481
CID 90205567
CID 90205567
CID 134587323
CID 134587323
CID 134393450
CID 134393450
CID 134399015
CID 134399015
CID 134587338
CID 134587338
CID 134587403
CID 134587403
CID 163643959
CID 163643959
CID 69644056
CID 69644056
CID 69644158
CID 69644158
CID 69644596
CID 69644596

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid (CID 134393669) is 6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1CN(c2nc(-n3ccc(OCCC4(C(F)(F)F)CC4)n3)ccc2C(=O)O)C(C)(C)C1.
What is the InChIKey of 6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is UTDHWGCOLJNWKC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-14-12-20(2,3)28(13-14)18-15(19(30)31)4-5-16(26-18)29-10-6-17(27-29)32-11-9-21(7-8-21)22(23,24)25/h4-6,10,14H,7-9,11-13H2,1-3H3,(H,30,31)/t14-/m0/s1.
What are the key properties of 6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid?
6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 452.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]-2-[(4S)-2,2,4-trimethylpyrrolidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134393669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).