4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide

C23H19ClF2N6O2 — CID 118045192

IUPAC4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide
SMILESCn1nncc1-c1cnc(N)c(-c2cc(F)c(C(=O)NC(CO)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C23H19ClF2N6O2/c1-32-20(10-29-31-32)14-6-16(22(27)28-9-14)13-7-17(25)21(18(26)8-13)23(34)30-19(11-33)12-3-2-4-15(24)5-12/h2-10,19,33H,11H2,1H3,(H2,27,28)(H,30,34)
InChIKeySYLFCYVALSAJRH-UHFFFAOYSA-N
MW484.89 g/mol
LogP3.52
Rot. Bonds6

About 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide

4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide (PubChem CID 118045192) has the molecular formula C23H19ClF2N6O2 and a molecular weight of 484.89 g/mol. Its IUPAC name is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide
PubChem CID118045192
Molecular FormulaC23H19ClF2N6O2
Molecular Weight484.89 g/mol
Exact Mass484.12
IUPAC Name4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide
SMILESCn1nncc1-c1cnc(N)c(-c2cc(F)c(C(=O)NC(CO)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C23H19ClF2N6O2/c1-32-20(10-29-31-32)14-6-16(22(27)28-9-14)13-7-17(25)21(18(26)8-13)23(34)30-19(11-33)12-3-2-4-15(24)5-12/h2-10,19,33H,11H2,1H3,(H2,27,28)(H,30,34)
InChIKeySYLFCYVALSAJRH-UHFFFAOYSA-N
XLogP3.52
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 53.52
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-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide?
The IUPAC name of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide (CID 118045192) is 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide is Cn1nncc1-c1cnc(N)c(-c2cc(F)c(C(=O)NC(CO)c3cccc(Cl)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide?
The InChIKey is SYLFCYVALSAJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O2/c1-32-20(10-29-31-32)14-6-16(22(27)28-9-14)13-7-17(25)21(18(26)8-13)23(34)30-19(11-33)12-3-2-4-15(24)5-12/h2-10,19,33H,11H2,1H3,(H2,27,28)(H,30,34).
What are the key properties of 4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide?
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide has a molecular weight of 484.89 g/mol, XLogP of 3.52, 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-[1-(3-chlorophenyl)-2-hydroxyethyl]-2,6-difluorobenzamide is sourced from PubChem (CID 118045192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).