4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

C22H21FN4O2 — CID 118046443

IUPAC4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1ncc(C2CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1
InChIInChI=1S/C22H21FN4O2/c23-17-10-15(20-21(24)25-11-18(26-20)14-6-7-14)8-9-16(17)22(29)27-19(12-28)13-4-2-1-3-5-13/h1-5,8-11,14,19,28H,6-7,12H2,(H2,24,25)(H,27,29)/t19-/m1/s1
InChIKeyDNBDOVLORRZVTI-LJQANCHMSA-N
MW392.43 g/mol
LogP3.21
Rot. Bonds6

About 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide

4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (PubChem CID 118046443) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.

Molecular Properties

Compound Name4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
PubChem CID118046443
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
SMILESNc1ncc(C2CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1
InChIInChI=1S/C22H21FN4O2/c23-17-10-15(20-21(24)25-11-18(26-20)14-6-7-14)8-9-16(17)22(29)27-19(12-28)13-4-2-1-3-5-13/h1-5,8-11,14,19,28H,6-7,12H2,(H2,24,25)(H,27,29)/t19-/m1/s1
InChIKeyDNBDOVLORRZVTI-LJQANCHMSA-N
XLogP3.21
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The IUPAC name of 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide (CID 118046443) is 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide.
What is the SMILES notation for 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The canonical SMILES for 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is Nc1ncc(C2CC2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1.
What is the InChIKey of 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
The InChIKey is DNBDOVLORRZVTI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21FN4O2/c23-17-10-15(20-21(24)25-11-18(26-20)14-6-7-14)8-9-16(17)22(29)27-19(12-28)13-4-2-1-3-5-13/h1-5,8-11,14,19,28H,6-7,12H2,(H2,24,25)(H,27,29)/t19-/m1/s1.
What are the key properties of 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide?
4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide has a molecular weight of 392.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-6-cyclopropylpyrazin-2-yl)-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide is sourced from PubChem (CID 118046443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).