2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid

C19H23F4N3O5 — CID 126721436

IUPAC2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(OC2CC(C(F)(F)F)C2)c(F)cc1CN(C)C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C19H23F4N3O5/c1-25(17(27)14-4-3-5-26(14)18(28)29)9-10-6-13(20)16(24-15(10)30-2)31-12-7-11(8-12)19(21,22)23/h6,11-12,14H,3-5,7-9H2,1-2H3,(H,28,29)
InChIKeyAHXWQARPJNPFFW-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.05
Rot. Bonds6

About 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid

2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126721436) has the molecular formula C19H23F4N3O5 and a molecular weight of 449.40 g/mol. Its IUPAC name is 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126721436
Molecular FormulaC19H23F4N3O5
Molecular Weight449.40 g/mol
Exact Mass449.16
IUPAC Name2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(OC2CC(C(F)(F)F)C2)c(F)cc1CN(C)C(=O)C1CCCN1C(=O)O
InChIInChI=1S/C19H23F4N3O5/c1-25(17(27)14-4-3-5-26(14)18(28)29)9-10-6-13(20)16(24-15(10)30-2)31-12-7-11(8-12)19(21,22)23/h6,11-12,14H,3-5,7-9H2,1-2H3,(H,28,29)
InChIKeyAHXWQARPJNPFFW-UHFFFAOYSA-N
XLogP3.05
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxypyridin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 126721412
(2R)-N-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxypyridin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 126721413
(2S)-N-[[5-fluoro-6-(4-fluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721423
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxypyridin-3-yl]methyl]azetidine-2-carboxamide
CID 126721425
(2S,4R)-N-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxypyridin-3-yl]methyl]-4-methylpyrrolidine-2-carboxamide
CID 126721438
(2S)-N-[[5-fluoro-6-(4-hydroxycyclohexyl)oxy-2-methoxy-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 126721441
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxypyridin-3-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 126721442
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxypyridin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 126721443
(2S)-N-[[6-[(3,3-difluorocyclopentyl)methoxy]-5-fluoro-2-methoxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 126721444
2-[[6-(4,4-Difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 126721450
(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)pyridin-3-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide;hydrochloride
CID 126721456
(2S)-N-[[5-fluoro-2-methoxy-6-(2,2,3,3-tetrafluoropropoxy)pyridin-3-yl]methyl]-N,1-dimethylpyrrolidine-2-carboxamide
CID 126721457

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 126721436) is 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid is COc1nc(OC2CC(C(F)(F)F)C2)c(F)cc1CN(C)C(=O)C1CCCN1C(=O)O.
What is the InChIKey of 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AHXWQARPJNPFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F4N3O5/c1-25(17(27)14-4-3-5-26(14)18(28)29)9-10-6-13(20)16(24-15(10)30-2)31-12-7-11(8-12)19(21,22)23/h6,11-12,14H,3-5,7-9H2,1-2H3,(H,28,29).
What are the key properties of 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid?
2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 449.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126721436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).