4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

C24H23F2N3O3S — CID 118045885

IUPAC4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2cc(C3CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C24H23F2N3O3S/c1-13(16-7-18(25)11-19(8-16)33(2,31)32)29-24(30)20-6-5-15(10-22(20)26)21-9-17(14-3-4-14)12-28-23(21)27/h5-14H,3-4H2,1-2H3,(H2,27,28)(H,29,30)/t13-/m1/s1
InChIKeyUZJMIMKZUQYUIP-CYBMUJFWSA-N
MW471.53 g/mol
LogP4.38
Rot. Bonds6

About 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide

4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (PubChem CID 118045885) has the molecular formula C24H23F2N3O3S and a molecular weight of 471.53 g/mol. Its IUPAC name is 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
PubChem CID118045885
Molecular FormulaC24H23F2N3O3S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(-c2cc(C3CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1
InChIInChI=1S/C24H23F2N3O3S/c1-13(16-7-18(25)11-19(8-16)33(2,31)32)29-24(30)20-6-5-15(10-22(20)26)21-9-17(14-3-4-14)12-28-23(21)27/h5-14H,3-4H2,1-2H3,(H2,27,28)(H,29,30)/t13-/m1/s1
InChIKeyUZJMIMKZUQYUIP-CYBMUJFWSA-N
XLogP4.38
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The IUPAC name of 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide (CID 118045885) is 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The canonical SMILES for 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is C[C@@H](NC(=O)c1ccc(-c2cc(C3CC3)cnc2N)cc1F)c1cc(F)cc(S(C)(=O)=O)c1.
What is the InChIKey of 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
The InChIKey is UZJMIMKZUQYUIP-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H23F2N3O3S/c1-13(16-7-18(25)11-19(8-16)33(2,31)32)29-24(30)20-6-5-15(10-22(20)26)21-9-17(14-3-4-14)12-28-23(21)27/h5-14H,3-4H2,1-2H3,(H2,27,28)(H,29,30)/t13-/m1/s1.
What are the key properties of 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide?
4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide has a molecular weight of 471.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-cyclopropyl-3-pyridinyl)-2-fluoro-N-[(1R)-1-(3-fluoro-5-methylsulfonylphenyl)ethyl]benzamide is sourced from PubChem (CID 118045885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).