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

C28H28F3N7O3 — CID 24755622

IUPAC5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(CN4CCN(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)
InChIKeyKZFZYBULHQCMBX-UHFFFAOYSA-N
MW567.57 g/mol
LogP5.03
Rot. Bonds6

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

5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 24755622) has the molecular formula C28H28F3N7O3 and a molecular weight of 567.57 g/mol. Its IUPAC name is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID24755622
Molecular FormulaC28H28F3N7O3
Molecular Weight567.57 g/mol
Exact Mass567.22
IUPAC Name5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(CN4CCN(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)
InChIKeyKZFZYBULHQCMBX-UHFFFAOYSA-N
XLogP5.03
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.57
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 24755622) is 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is KZFZYBULHQCMBX-UHFFFAOYSA-N. 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).
What are the key properties of 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 567.57 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 24755622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).