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

C27H24F4N6O3 — CID 59394313

IUPAC5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1CCN(Cc2cc(Oc3ccc4c(ccn4C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ncn2)CC1
InChIInChI=1S/C27H24F4N6O3/c1-17(38)36-10-8-35(9-11-36)15-20-14-25(33-16-32-20)40-21-3-5-24-18(12-21)6-7-37(24)26(39)34-19-2-4-23(28)22(13-19)27(29,30)31/h2-7,12-14,16H,8-11,15H2,1H3,(H,34,39)
InChIKeyLCPOFINYXIGDFD-UHFFFAOYSA-N
MW556.52 g/mol
LogP5.13
Rot. Bonds5

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

5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394313) has the molecular formula C27H24F4N6O3 and a molecular weight of 556.52 g/mol. Its IUPAC name is 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394313
Molecular FormulaC27H24F4N6O3
Molecular Weight556.52 g/mol
Exact Mass556.18
IUPAC Name5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)N1CCN(Cc2cc(Oc3ccc4c(ccn4C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ncn2)CC1
InChIInChI=1S/C27H24F4N6O3/c1-17(38)36-10-8-35(9-11-36)15-20-14-25(33-16-32-20)40-21-3-5-24-18(12-21)6-7-37(24)26(39)34-19-2-4-23(28)22(13-19)27(29,30)31/h2-7,12-14,16H,8-11,15H2,1H3,(H,34,39)
InChIKeyLCPOFINYXIGDFD-UHFFFAOYSA-N
XLogP5.13
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 55.13
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-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394313) is 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)N1CCN(Cc2cc(Oc3ccc4c(ccn4C(=O)Nc4ccc(F)c(C(F)(F)F)c4)c3)ncn2)CC1.
What is the InChIKey of 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is LCPOFINYXIGDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O3/c1-17(38)36-10-8-35(9-11-36)15-20-14-25(33-16-32-20)40-21-3-5-24-18(12-21)6-7-37(24)26(39)34-19-2-4-23(28)22(13-19)27(29,30)31/h2-7,12-14,16H,8-11,15H2,1H3,(H,34,39).
What are the key properties of 5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-[(4-acetylpiperazin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 556.52 g/mol, XLogP of 5.13, 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-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).