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

C24H17F4N7O2 — CID 59394454

IUPAC5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESNc1nccn1Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C24H17F4N7O2/c25-19-3-1-15(10-18(19)24(26,27)28)33-23(36)35-7-5-14-9-17(2-4-20(14)35)37-21-11-16(31-13-32-21)12-34-8-6-30-22(34)29/h1-11,13H,12H2,(H2,29,30)(H,33,36)
InChIKeyHMAUXTRZJLPVQE-UHFFFAOYSA-N
MW511.44 g/mol
LogP5.29
Rot. Bonds5

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

5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394454) has the molecular formula C24H17F4N7O2 and a molecular weight of 511.44 g/mol. Its IUPAC name is 5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

Compound Name5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
PubChem CID59394454
Molecular FormulaC24H17F4N7O2
Molecular Weight511.44 g/mol
Exact Mass511.14
IUPAC Name5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
SMILESNc1nccn1Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
InChIInChI=1S/C24H17F4N7O2/c25-19-3-1-15(10-18(19)24(26,27)28)33-23(36)35-7-5-14-9-17(2-4-20(14)35)37-21-11-16(31-13-32-21)12-34-8-6-30-22(34)29/h1-11,13H,12H2,(H2,29,30)(H,33,36)
InChIKeyHMAUXTRZJLPVQE-UHFFFAOYSA-N
XLogP5.29
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.44
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The IUPAC name of 5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394454) is 5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.
What is the SMILES notation for 5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The canonical SMILES for 5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is Nc1nccn1Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1.
What is the InChIKey of 5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
The InChIKey is HMAUXTRZJLPVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N7O2/c25-19-3-1-15(10-18(19)24(26,27)28)33-23(36)35-7-5-14-9-17(2-4-20(14)35)37-21-11-16(31-13-32-21)12-34-8-6-30-22(34)29/h1-11,13H,12H2,(H2,29,30)(H,33,36).
What are the key properties of 5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?
5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 511.44 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(2-aminoimidazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).