(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

C19H21FN6O3S — CID 155521368

IUPAC(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCC(C)[C@H](C(=O)NCc1cc([18F])ccn1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C19H21FN6O3S/c1-12(2)18(19(27)23-10-15-9-14(20)7-8-22-15)26-11-17(24-25-26)13-3-5-16(6-4-13)30(21,28)29/h3-9,11-12,18H,10H2,1-2H3,(H,23,27)(H2,21,28,29)/t18-/m1/s1/i20-1
InChIKeyIPERHNHZPVSTKP-CPKALHAASA-N
MW431.48 g/mol
LogP1.64
Rot. Bonds7

About (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide

(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (PubChem CID 155521368) has the molecular formula C19H21FN6O3S and a molecular weight of 431.48 g/mol. Its IUPAC name is (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
PubChem CID155521368
Molecular FormulaC19H21FN6O3S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
SMILESCC(C)[C@H](C(=O)NCc1cc([18F])ccn1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C19H21FN6O3S/c1-12(2)18(19(27)23-10-15-9-14(20)7-8-22-15)26-11-17(24-25-26)13-3-5-16(6-4-13)30(21,28)29/h3-9,11-12,18H,10H2,1-2H3,(H,23,27)(H2,21,28,29)/t18-/m1/s1/i20-1
InChIKeyIPERHNHZPVSTKP-CPKALHAASA-N
XLogP1.64
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The IUPAC name of (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide (CID 155521368) is (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide.
What is the SMILES notation for (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The canonical SMILES for (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is CC(C)[C@H](C(=O)NCc1cc([18F])ccn1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
The InChIKey is IPERHNHZPVSTKP-CPKALHAASA-N. The full InChI is InChI=1S/C19H21FN6O3S/c1-12(2)18(19(27)23-10-15-9-14(20)7-8-22-15)26-11-17(24-25-26)13-3-5-16(6-4-13)30(21,28)29/h3-9,11-12,18H,10H2,1-2H3,(H,23,27)(H2,21,28,29)/t18-/m1/s1/i20-1.
What are the key properties of (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide?
(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide has a molecular weight of 431.48 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide is sourced from PubChem (CID 155521368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).