6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide

C22H34FN3O5 — CID 151983519

IUPAC6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide
SMILESCOC1CN(c2ccc(C(=O)N[C@H](CO)C(C)C)nc2OC[C@@H]2C[C@@H]2COCCF)C1
InChIInChI=1S/C22H34FN3O5/c1-14(2)19(11-27)24-21(28)18-4-5-20(26-9-17(10-26)29-3)22(25-18)31-13-16-8-15(16)12-30-7-6-23/h4-5,14-17,19,27H,6-13H2,1-3H3,(H,24,28)/t15-,16+,19-/m1/s1
InChIKeyUDEMKUQOBBXTIH-JTDSTZFVSA-N
MW439.53 g/mol
LogP1.66
Rot. Bonds13

About 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide

6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide (PubChem CID 151983519) has the molecular formula C22H34FN3O5 and a molecular weight of 439.53 g/mol. Its IUPAC name is 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide
PubChem CID151983519
Molecular FormulaC22H34FN3O5
Molecular Weight439.53 g/mol
Exact Mass439.25
IUPAC Name6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide
SMILESCOC1CN(c2ccc(C(=O)N[C@H](CO)C(C)C)nc2OC[C@@H]2C[C@@H]2COCCF)C1
InChIInChI=1S/C22H34FN3O5/c1-14(2)19(11-27)24-21(28)18-4-5-20(26-9-17(10-26)29-3)22(25-18)31-13-16-8-15(16)12-30-7-6-23/h4-5,14-17,19,27H,6-13H2,1-3H3,(H,24,28)/t15-,16+,19-/m1/s1
InChIKeyUDEMKUQOBBXTIH-JTDSTZFVSA-N
XLogP1.66
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide?
The IUPAC name of 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide (CID 151983519) is 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide?
The canonical SMILES for 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide is COC1CN(c2ccc(C(=O)N[C@H](CO)C(C)C)nc2OC[C@@H]2C[C@@H]2COCCF)C1.
What is the InChIKey of 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide?
The InChIKey is UDEMKUQOBBXTIH-JTDSTZFVSA-N. The full InChI is InChI=1S/C22H34FN3O5/c1-14(2)19(11-27)24-21(28)18-4-5-20(26-9-17(10-26)29-3)22(25-18)31-13-16-8-15(16)12-30-7-6-23/h4-5,14-17,19,27H,6-13H2,1-3H3,(H,24,28)/t15-,16+,19-/m1/s1.
What are the key properties of 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide?
6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide has a molecular weight of 439.53 g/mol, XLogP of 1.66, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R,2S)-2-(2-fluoroethoxymethyl)cyclopropyl]methoxy]-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-(3-methoxyazetidin-1-yl)pyridine-2-carboxamide is sourced from PubChem (CID 151983519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).