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

C27H30ClF3N6O4 — CID 134148391

IUPACN-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H29F3N6O4.ClH/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);1H
InChIKeyKFJOXEZTTGGPOW-UHFFFAOYSA-N
MW595.02 g/mol
LogP4.43
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;hydrochloride

N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;hydrochloride (PubChem CID 134148391) has the molecular formula C27H30ClF3N6O4 and a molecular weight of 595.02 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;hydrochloride.

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;hydrochloride
PubChem CID134148391
Molecular FormulaC27H30ClF3N6O4
Molecular Weight595.02 g/mol
Exact Mass594.20
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;hydrochloride
SMILESCOc1cc(OC)cc(N(CCCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIInChI=1S/C27H29F3N6O4.ClH/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);1H
InChIKeyKFJOXEZTTGGPOW-UHFFFAOYSA-N
XLogP4.43
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.02
LogP ≤ 54.43
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;hydrochloride?
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;hydrochloride (CID 134148391) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is COc1cc(OC)cc(N(CCCNC(=O)C(C)(O)C(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl.
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;hydrochloride?
The InChIKey is KFJOXEZTTGGPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O4.ClH/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);1H.
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;hydrochloride?
N-[3-(3,5-dimethoxy-N-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]anilino)propyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide;hydrochloride has a molecular weight of 595.02 g/mol, XLogP of 4.43, 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;hydrochloride is sourced from PubChem (CID 134148391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).