4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid

C24H20F3N3O4 — CID 118056081

IUPAC4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
SMILESNc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C24H20F3N3O4/c25-17-10-14(6-8-16(17)22(31)32)20-21(28)29-12-18(30-20)15-7-9-19(24(26,27)11-15)34-23(33)13-4-2-1-3-5-13/h1-6,8,10,12,15,19H,7,9,11H2,(H2,28,29)(H,31,32)/t15-,19-/m0/s1
InChIKeyHTSIIJRSGSHLBI-KXBFYZLASA-N
MW471.44 g/mol
LogP4.69
Rot. Bonds5

About 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid

4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid (PubChem CID 118056081) has the molecular formula C24H20F3N3O4 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
PubChem CID118056081
Molecular FormulaC24H20F3N3O4
Molecular Weight471.44 g/mol
Exact Mass471.14
IUPAC Name4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
SMILESNc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C24H20F3N3O4/c25-17-10-14(6-8-16(17)22(31)32)20-21(28)29-12-18(30-20)15-7-9-19(24(26,27)11-15)34-23(33)13-4-2-1-3-5-13/h1-6,8,10,12,15,19H,7,9,11H2,(H2,28,29)(H,31,32)/t15-,19-/m0/s1
InChIKeyHTSIIJRSGSHLBI-KXBFYZLASA-N
XLogP4.69
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid (CID 118056081) is 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid is Nc1ncc([C@H]2CC[C@H](OC(=O)c3ccccc3)C(F)(F)C2)nc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid?
The InChIKey is HTSIIJRSGSHLBI-KXBFYZLASA-N. The full InChI is InChI=1S/C24H20F3N3O4/c25-17-10-14(6-8-16(17)22(31)32)20-21(28)29-12-18(30-20)15-7-9-19(24(26,27)11-15)34-23(33)13-4-2-1-3-5-13/h1-6,8,10,12,15,19H,7,9,11H2,(H2,28,29)(H,31,32)/t15-,19-/m0/s1.
What are the key properties of 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid?
4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid has a molecular weight of 471.44 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118056081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).