4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

C24H22ClFN6O2 — CID 118045815

IUPAC4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)n1
InChIInChI=1S/C24H22ClFN6O2/c1-13-18(11-32(2)31-13)20-10-28-23(27)22(29-20)15-6-7-17(19(26)9-15)24(34)30-21(12-33)14-4-3-5-16(25)8-14/h3-11,21,33H,12H2,1-2H3,(H2,27,28)(H,30,34)/t21-/m1/s1
InChIKeyDUCQOGDOCORWEG-OAQYLSRUSA-N
MW480.93 g/mol
LogP3.69
Rot. Bonds6

About 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide

4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (PubChem CID 118045815) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
PubChem CID118045815
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
SMILESCc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)n1
InChIInChI=1S/C24H22ClFN6O2/c1-13-18(11-32(2)31-13)20-10-28-23(27)22(29-20)15-6-7-17(19(26)9-15)24(34)30-21(12-33)14-4-3-5-16(25)8-14/h3-11,21,33H,12H2,1-2H3,(H2,27,28)(H,30,34)/t21-/m1/s1
InChIKeyDUCQOGDOCORWEG-OAQYLSRUSA-N
XLogP3.69
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.93
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide (CID 118045815) is 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is Cc1nn(C)cc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3cccc(Cl)c3)c(F)c2)n1.
What is the InChIKey of 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
The InChIKey is DUCQOGDOCORWEG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-13-18(11-32(2)31-13)20-10-28-23(27)22(29-20)15-6-7-17(19(26)9-15)24(34)30-21(12-33)14-4-3-5-16(25)8-14/h3-11,21,33H,12H2,1-2H3,(H2,27,28)(H,30,34)/t21-/m1/s1.
What are the key properties of 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide?
4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide has a molecular weight of 480.93 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-(1,3-dimethylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide is sourced from PubChem (CID 118045815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).