5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

C28H26F4N6O3 — CID 59394297

IUPAC5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1CCN(Cc2cc(Oc3ccc4c(cc(C)n4C(=O)Nc4cccc(C(F)(F)F)c4)c3F)ncn2)CC1
InChIInChI=1S/C28H26F4N6O3/c1-17-12-22-23(38(17)27(40)35-20-5-3-4-19(13-20)28(30,31)32)6-7-24(26(22)29)41-25-14-21(33-16-34-25)15-36-8-10-37(11-9-36)18(2)39/h3-7,12-14,16H,8-11,15H2,1-2H3,(H,35,40)
InChIKeyFGUMNPRPHDZIAV-UHFFFAOYSA-N
MW570.55 g/mol
LogP5.43
Rot. Bonds5

About 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394297) has the molecular formula C28H26F4N6O3 and a molecular weight of 570.55 g/mol. Its IUPAC name is 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394297
Molecular FormulaC28H26F4N6O3
Molecular Weight570.55 g/mol
Exact Mass570.20
IUPAC Name5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1CCN(Cc2cc(Oc3ccc4c(cc(C)n4C(=O)Nc4cccc(C(F)(F)F)c4)c3F)ncn2)CC1
InChIInChI=1S/C28H26F4N6O3/c1-17-12-22-23(38(17)27(40)35-20-5-3-4-19(13-20)28(30,31)32)6-7-24(26(22)29)41-25-14-21(33-16-34-25)15-36-8-10-37(11-9-36)18(2)39/h3-7,12-14,16H,8-11,15H2,1-2H3,(H,35,40)
InChIKeyFGUMNPRPHDZIAV-UHFFFAOYSA-N
XLogP5.43
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394297) is 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)N1CCN(Cc2cc(Oc3ccc4c(cc(C)n4C(=O)Nc4cccc(C(F)(F)F)c4)c3F)ncn2)CC1.
What is the InChIKey of 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is FGUMNPRPHDZIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O3/c1-17-12-22-23(38(17)27(40)35-20-5-3-4-19(13-20)28(30,31)32)6-7-24(26(22)29)41-25-14-21(33-16-34-25)15-36-8-10-37(11-9-36)18(2)39/h3-7,12-14,16H,8-11,15H2,1-2H3,(H,35,40).
What are the key properties of 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 570.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-4-fluoro-2-methyl-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).