2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C28H30F4N6O2 — CID 146455739

IUPAC2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H30F4N6O2/c1-6-40-24-20(22-15-37(5)35-25(22)28(30,31)32)12-18(14-38-10-9-36(4)27(38)33)13-21(24)26(39)34-17(3)19-7-8-23(29)16(2)11-19/h7-13,15,17,33H,6,14H2,1-5H3,(H,34,39)/b33-27+/t17-/m0/s1
InChIKeyHHOAWASKOWIQHK-GIKCMYNMSA-N
MW558.58 g/mol
LogP5.11
Rot. Bonds8

About 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146455739) has the molecular formula C28H30F4N6O2 and a molecular weight of 558.58 g/mol. Its IUPAC name is 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146455739
Molecular FormulaC28H30F4N6O2
Molecular Weight558.58 g/mol
Exact Mass558.24
IUPAC Name2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1
InChIInChI=1S/C28H30F4N6O2/c1-6-40-24-20(22-15-37(5)35-25(22)28(30,31)32)12-18(14-38-10-9-36(4)27(38)33)13-21(24)26(39)34-17(3)19-7-8-23(29)16(2)11-19/h7-13,15,17,33H,6,14H2,1-5H3,(H,34,39)/b33-27+/t17-/m0/s1
InChIKeyHHOAWASKOWIQHK-GIKCMYNMSA-N
XLogP5.11
TPSA89.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146455739) is 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=c1\n(C)ccn1Cc1cc(C(=O)N[C@@H](C)c2ccc(F)c(C)c2)c(OCC)c(-c2cn(C)nc2C(F)(F)F)c1.
What is the InChIKey of 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is HHOAWASKOWIQHK-GIKCMYNMSA-N. The full InChI is InChI=1S/C28H30F4N6O2/c1-6-40-24-20(22-15-37(5)35-25(22)28(30,31)32)12-18(14-38-10-9-36(4)27(38)33)13-21(24)26(39)34-17(3)19-7-8-23(29)16(2)11-19/h7-13,15,17,33H,6,14H2,1-5H3,(H,34,39)/b33-27+/t17-/m0/s1.
What are the key properties of 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 558.58 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[(1S)-1-(4-fluoro-3-methylphenyl)ethyl]-5-[(2-imino-3-methylimidazol-1-yl)methyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146455739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).