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

C24H21ClFN5O2 — CID 118045623

IUPAC4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1cncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C24H21ClFN5O2/c1-31-13-28-11-22(31)16-8-19(23(27)29-10-16)14-5-6-18(20(26)9-14)24(33)30-21(12-32)15-3-2-4-17(25)7-15/h2-11,13,21,32H,12H2,1H3,(H2,27,29)(H,30,33)/t21-/m1/s1
InChIKeyXFRDFYVQXADIFC-OAQYLSRUSA-N
MW465.92 g/mol
LogP3.99
Rot. Bonds6

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

4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045623) has the molecular formula C24H21ClFN5O2 and a molecular weight of 465.92 g/mol. Its IUPAC name is 4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045623
Molecular FormulaC24H21ClFN5O2
Molecular Weight465.92 g/mol
Exact Mass465.14
IUPAC Name4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCn1cncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1
InChIInChI=1S/C24H21ClFN5O2/c1-31-13-28-11-22(31)16-8-19(23(27)29-10-16)14-5-6-18(20(26)9-14)24(33)30-21(12-32)15-3-2-4-17(25)7-15/h2-11,13,21,32H,12H2,1H3,(H2,27,29)(H,30,33)/t21-/m1/s1
InChIKeyXFRDFYVQXADIFC-OAQYLSRUSA-N
XLogP3.99
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045623) is 4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Cn1cncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)c1.
What is the InChIKey of 4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is XFRDFYVQXADIFC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H21ClFN5O2/c1-31-13-28-11-22(31)16-8-19(23(27)29-10-16)14-5-6-18(20(26)9-14)24(33)30-21(12-32)15-3-2-4-17(25)7-15/h2-11,13,21,32H,12H2,1H3,(H2,27,29)(H,30,33)/t21-/m1/s1.
What are the key properties of 4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 465.92 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-(3-methylimidazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).