5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide

C28H30F3N7O3+2 — CID 117071725

IUPAC5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(C[NH+]4CC[NH+](C)CC4)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C28H28F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)/p+2
InChIKeyKZFZYBULHQCMBX-UHFFFAOYSA-P
MW569.59 g/mol
LogP2.19
Rot. Bonds6

About 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 117071725) has the molecular formula C28H30F3N7O3+2 and a molecular weight of 569.59 g/mol. Its IUPAC name is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID117071725
Molecular FormulaC28H30F3N7O3+2
Molecular Weight569.59 g/mol
Exact Mass569.24
IUPAC Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(C[NH+]4CC[NH+](C)CC4)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C28H28F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)/p+2
InChIKeyKZFZYBULHQCMBX-UHFFFAOYSA-P
XLogP2.19
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 117071725) is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(C[NH+]4CC[NH+](C)CC4)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is KZFZYBULHQCMBX-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H28F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-8,13-15,17H,9-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39)/p+2.
What are the key properties of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 569.59 g/mol, XLogP of 2.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 117071725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).