4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C23H20BrFN6O2 — CID 118045607

IUPAC4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Br)c3)c(F)c2)c1
InChIInChI=1S/C23H20BrFN6O2/c1-31-21(11-28-30-31)15-8-18(22(26)27-10-15)13-5-6-17(19(25)9-13)23(33)29-20(12-32)14-3-2-4-16(24)7-14/h2-11,20,32H,12H2,1H3,(H2,26,27)(H,29,33)/t20-/m1/s1
InChIKeyZAGZOAWUZFEHLK-HXUWFJFHSA-N
MW511.36 g/mol
LogP3.49
Rot. Bonds6

About 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045607) has the molecular formula C23H20BrFN6O2 and a molecular weight of 511.36 g/mol. Its IUPAC name is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045607
Molecular FormulaC23H20BrFN6O2
Molecular Weight511.36 g/mol
Exact Mass510.08
IUPAC Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Br)c3)c(F)c2)c1
InChIInChI=1S/C23H20BrFN6O2/c1-31-21(11-28-30-31)15-8-18(22(26)27-10-15)13-5-6-17(19(25)9-13)23(33)29-20(12-32)14-3-2-4-16(24)7-14/h2-11,20,32H,12H2,1H3,(H2,26,27)(H,29,33)/t20-/m1/s1
InChIKeyZAGZOAWUZFEHLK-HXUWFJFHSA-N
XLogP3.49
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.36
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045607) is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Cn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Br)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is ZAGZOAWUZFEHLK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20BrFN6O2/c1-31-21(11-28-30-31)15-8-18(22(26)27-10-15)13-5-6-17(19(25)9-13)23(33)29-20(12-32)14-3-2-4-16(24)7-14/h2-11,20,32H,12H2,1H3,(H2,26,27)(H,29,33)/t20-/m1/s1.
What are the key properties of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 511.36 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-bromophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).