4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C25H25FN6O2 — CID 118045741

IUPAC4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C25H25FN6O2/c1-14-22(15(2)32(3)31-14)20-12-28-24(27)23(29-20)17-9-10-18(19(26)11-17)25(34)30-21(13-33)16-7-5-4-6-8-16/h4-12,21,33H,13H2,1-3H3,(H2,27,28)(H,30,34)/t21-/m1/s1
InChIKeyAUCQIEVCAUBHOB-OAQYLSRUSA-N
MW460.51 g/mol
LogP3.35
Rot. Bonds6

About 4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118045741) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118045741
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESCc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1
InChIInChI=1S/C25H25FN6O2/c1-14-22(15(2)32(3)31-14)20-12-28-24(27)23(29-20)17-9-10-18(19(26)11-17)25(34)30-21(13-33)16-7-5-4-6-8-16/h4-12,21,33H,13H2,1-3H3,(H2,27,28)(H,30,34)/t21-/m1/s1
InChIKeyAUCQIEVCAUBHOB-OAQYLSRUSA-N
XLogP3.35
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrimidylpyrrole, 10b
CID 44481493
Pyrimidylpyrrole, 9d
CID 44481769
(2S)-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid
CID 46226897
3-[[4-[1-[[6-[4-(Trifluoromethyl)pyrazol-1-yl]pyridin-3-yl]amino]butyl]benzoyl]amino]propanoic acid
CID 60152477
4-[3-amino-6-[(1S,3R)-3-hydroxycyclopentyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045216
4-[2-amino-5-(3-methyltriazol-4-yl)-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-methylbenzamide
CID 118045217
4-[2-amino-5-[1-(2-methoxyethyl)pyrazol-4-yl]-3-pyridinyl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-2-fluorobenzamide
CID 118045253
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045325
4-[2-amino-5-[1-(difluoromethyl)-5-methylpyrazol-4-yl]pyridin-3-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045339
4-(3-amino-6-pyridin-4-ylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045402
4-[3-amino-6-(4-hydroxycyclohexyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045421

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118045741) is 4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Cc1nn(C)c(C)c1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)n1.
What is the InChIKey of 4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is AUCQIEVCAUBHOB-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-14-22(15(2)32(3)31-14)20-12-28-24(27)23(29-20)17-9-10-18(19(26)11-17)25(34)30-21(13-33)16-7-5-4-6-8-16/h4-12,21,33H,13H2,1-3H3,(H2,27,28)(H,30,34)/t21-/m1/s1.
What are the key properties of 4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-[3-amino-6-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 460.51 g/mol, XLogP of 3.35, 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-(1,3,5-trimethylpyrazol-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118045741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).