2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

C23H23F3N6O4 — CID 150159870

IUPAC2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C23H23F3N6O4/c1-13-4-5-14(22(35,21(28)34)23(24,25)26)11-15(13)16-12-29-18(27)19(30-16)31-6-8-32(9-7-31)20(33)17-3-2-10-36-17/h2-5,10-12,35H,6-9H2,1H3,(H2,27,29)(H2,28,34)
InChIKeyFHAIBQYIMIMDNE-UHFFFAOYSA-N
MW504.47 g/mol
LogP1.82
Rot. Bonds5

About 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide

2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 150159870) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound Name2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID150159870
Molecular FormulaC23H23F3N6O4
Molecular Weight504.47 g/mol
Exact Mass504.17
IUPAC Name2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(C(=O)c3ccco3)CC2)n1
InChIInChI=1S/C23H23F3N6O4/c1-13-4-5-14(22(35,21(28)34)23(24,25)26)11-15(13)16-12-29-18(27)19(30-16)31-6-8-32(9-7-31)20(33)17-3-2-10-36-17/h2-5,10-12,35H,6-9H2,1H3,(H2,27,29)(H2,28,34)
InChIKeyFHAIBQYIMIMDNE-UHFFFAOYSA-N
XLogP1.82
TPSA151.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 150159870) is 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is Cc1ccc(C(O)(C(N)=O)C(F)(F)F)cc1-c1cnc(N)c(N2CCN(C(=O)c3ccco3)CC2)n1.
What is the InChIKey of 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is FHAIBQYIMIMDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-13-4-5-14(22(35,21(28)34)23(24,25)26)11-15(13)16-12-29-18(27)19(30-16)31-6-8-32(9-7-31)20(33)17-3-2-10-36-17/h2-5,10-12,35H,6-9H2,1H3,(H2,27,29)(H2,28,34).
What are the key properties of 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 504.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-amino-6-[4-(furan-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 150159870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).