N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C27H29F3N6O4 — CID 54591291

IUPACN-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H29F3N6O4/c1-26(38,27(28,29)30)25(37)31-8-5-9-36(19-10-20(39-3)13-21(11-19)40-4)18-6-7-22-23(12-18)34-24(15-32-22)17-14-33-35(2)16-17/h6-7,10-16,38H,5,8-9H2,1-4H3,(H,31,37)
InChIKeyKRYZCYZIWKIKGN-UHFFFAOYSA-N
MW558.56 g/mol
LogP4.01
Rot. Bonds10

About N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 54591291) has the molecular formula C27H29F3N6O4 and a molecular weight of 558.56 g/mol. Its IUPAC name is N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID54591291
Molecular FormulaC27H29F3N6O4
Molecular Weight558.56 g/mol
Exact Mass558.22
IUPAC NameN-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIInChI=1S/C27H29F3N6O4/c1-26(38,27(28,29)30)25(37)31-8-5-9-36(19-10-20(39-3)13-21(11-19)40-4)18-6-7-22-23(12-18)34-24(15-32-22)17-14-33-35(2)16-17/h6-7,10-16,38H,5,8-9H2,1-4H3,(H,31,37)
InChIKeyKRYZCYZIWKIKGN-UHFFFAOYSA-N
XLogP4.01
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 54591291) is N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is COc1cc(OC)cc(N(CCCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.
What is the InChIKey of N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is KRYZCYZIWKIKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4/c1-26(38,27(28,29)30)25(37)31-8-5-9-36(19-10-20(39-3)13-21(11-19)40-4)18-6-7-22-23(12-18)34-24(15-32-22)17-14-33-35(2)16-17/h6-7,10-16,38H,5,8-9H2,1-4H3,(H,31,37).
What are the key properties of N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 558.56 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 54591291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).