2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

C19H24F3N3O5 — CID 126721450

IUPAC2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(OC2CCC(F)(F)CC2)c(F)cc1CNC(=O)C1CCCN1C(=O)O
InChIInChI=1S/C19H24F3N3O5/c1-29-16-11(10-23-15(26)14-3-2-8-25(14)18(27)28)9-13(20)17(24-16)30-12-4-6-19(21,22)7-5-12/h9,12,14H,2-8,10H2,1H3,(H,23,26)(H,27,28)
InChIKeyOXCVLPGTBRKANW-UHFFFAOYSA-N
MW431.41 g/mol
LogP2.94
Rot. Bonds6

About 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid

2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 126721450) has the molecular formula C19H24F3N3O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID126721450
Molecular FormulaC19H24F3N3O5
Molecular Weight431.41 g/mol
Exact Mass431.17
IUPAC Name2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(OC2CCC(F)(F)CC2)c(F)cc1CNC(=O)C1CCCN1C(=O)O
InChIInChI=1S/C19H24F3N3O5/c1-29-16-11(10-23-15(26)14-3-2-8-25(14)18(27)28)9-13(20)17(24-16)30-12-4-6-19(21,22)7-5-12/h9,12,14H,2-8,10H2,1H3,(H,23,26)(H,27,28)
InChIKeyOXCVLPGTBRKANW-UHFFFAOYSA-N
XLogP2.94
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 126721450) is 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is COc1nc(OC2CCC(F)(F)CC2)c(F)cc1CNC(=O)C1CCCN1C(=O)O.
What is the InChIKey of 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OXCVLPGTBRKANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O5/c1-29-16-11(10-23-15(26)14-3-2-8-25(14)18(27)28)9-13(20)17(24-16)30-12-4-6-19(21,22)7-5-12/h9,12,14H,2-8,10H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid?
2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 431.41 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4,4-difluorocyclohexyl)oxy-5-fluoro-2-methoxy-3-pyridinyl]methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126721450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).