(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide

C20H27F4N3O3 — CID 126721442

IUPAC(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C20H27F4N3O3/c1-27(19(28)16-4-3-9-25-16)11-12-10-15(21)18(26-17(12)29-2)30-14-7-5-13(6-8-14)20(22,23)24/h10,13-14,16,25H,3-9,11H2,1-2H3/t13?,14?,16-/m0/s1
InChIKeyIJOQLMSNIFXZJE-XUJLQICISA-N
MW433.45 g/mol
LogP3.44
Rot. Bonds6

About (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide

(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 126721442) has the molecular formula C20H27F4N3O3 and a molecular weight of 433.45 g/mol. Its IUPAC name is (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID126721442
Molecular FormulaC20H27F4N3O3
Molecular Weight433.45 g/mol
Exact Mass433.20
IUPAC Name(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide
SMILESCOc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1
InChIInChI=1S/C20H27F4N3O3/c1-27(19(28)16-4-3-9-25-16)11-12-10-15(21)18(26-17(12)29-2)30-14-7-5-13(6-8-14)20(22,23)24/h10,13-14,16,25H,3-9,11H2,1-2H3/t13?,14?,16-/m0/s1
InChIKeyIJOQLMSNIFXZJE-XUJLQICISA-N
XLogP3.44
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}-L-prolinamide
CID 42198821
4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118008497
(2S,4R)-4-fluoro-N-[[3-fluoro-5-[2-(2-methoxyethoxy)-6-(trifluoromethyl)pyridin-3-yl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118019937
[5-cyclopropyl-6-(1,1,1-trifluoropropan-2-yloxy)-2-pyridinyl] N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamate
CID 121347264
(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
2-[[5-Fluoro-2-methoxy-6-[3-(trifluoromethyl)cyclobutyl]oxy-3-pyridinyl]methyl-methylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 126721436
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexen-1-yl]pyridin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 126721437
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide (CID 126721442) is (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide is COc1nc(OC2CCC(C(F)(F)F)CC2)c(F)cc1CN(C)C(=O)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is IJOQLMSNIFXZJE-XUJLQICISA-N. The full InChI is InChI=1S/C20H27F4N3O3/c1-27(19(28)16-4-3-9-25-16)11-12-10-15(21)18(26-17(12)29-2)30-14-7-5-13(6-8-14)20(22,23)24/h10,13-14,16,25H,3-9,11H2,1-2H3/t13?,14?,16-/m0/s1.
What are the key properties of (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide?
(2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 433.45 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[5-fluoro-2-methoxy-6-[4-(trifluoromethyl)cyclohexyl]oxy-3-pyridinyl]methyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 126721442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).