4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide

C24H22ClFN6O2 — CID 118056065

IUPAC4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide
SMILESC[C@@H](O)[C@@H](NC(=O)c1ccc(-c2nc(-c3cnn(C)c3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C24H22ClFN6O2/c1-13(33)21(14-4-3-5-17(25)8-14)31-24(34)18-7-6-15(9-19(18)26)22-23(27)28-11-20(30-22)16-10-29-32(2)12-16/h3-13,21,33H,1-2H3,(H2,27,28)(H,31,34)/t13-,21-/m1/s1
InChIKeyXZJKIXCQTYBLAB-LRTDBIEQSA-N
MW480.93 g/mol
LogP3.77
Rot. Bonds6

About 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide

4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide (PubChem CID 118056065) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide
PubChem CID118056065
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Name4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide
SMILESC[C@@H](O)[C@@H](NC(=O)c1ccc(-c2nc(-c3cnn(C)c3)cnc2N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C24H22ClFN6O2/c1-13(33)21(14-4-3-5-17(25)8-14)31-24(34)18-7-6-15(9-19(18)26)22-23(27)28-11-20(30-22)16-10-29-32(2)12-16/h3-13,21,33H,1-2H3,(H2,27,28)(H,31,34)/t13-,21-/m1/s1
InChIKeyXZJKIXCQTYBLAB-LRTDBIEQSA-N
XLogP3.77
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 ≤ 53.77
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-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide?
The IUPAC name of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide (CID 118056065) is 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide?
The canonical SMILES for 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide is C[C@@H](O)[C@@H](NC(=O)c1ccc(-c2nc(-c3cnn(C)c3)cnc2N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide?
The InChIKey is XZJKIXCQTYBLAB-LRTDBIEQSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-13(33)21(14-4-3-5-17(25)8-14)31-24(34)18-7-6-15(9-19(18)26)22-23(27)28-11-20(30-22)16-10-29-32(2)12-16/h3-13,21,33H,1-2H3,(H2,27,28)(H,31,34)/t13-,21-/m1/s1.
What are the key properties of 4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide?
4-[3-amino-6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide has a molecular weight of 480.93 g/mol, XLogP of 3.77, 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-methylpyrazol-4-yl)pyrazin-2-yl]-N-[(1S,2R)-1-(3-chlorophenyl)-2-hydroxypropyl]-2-fluorobenzamide is sourced from PubChem (CID 118056065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).