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

C22H15F4N9O2 — CID 59394066

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

5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (PubChem CID 59394066) has the molecular formula C22H15F4N9O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

Molecular Properties

• Compound Name: 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
• PubChem CID: 59394066
• Molecular Formula: C22H15F4N9O2
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.13
• IUPAC Name: 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide
• SMILES: Nc1nnnn1Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1
• InChI: InChI=1S/C22H15F4N9O2/c23-17-3-1-13(8-16(17)22(24,25)26)30-21(36)34-6-5-12-7-15(2-4-18(12)34)37-19-9-14(28-11-29-19)10-35-20(27)31-32-33-35/h1-9,11H,10H2,(H,30,36)(H2,27,31,33)
• InChIKey: IEWRFSXZWWLWHM-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 138.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The IUPAC name of 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide (CID 59394066) is 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide.

What is the SMILES notation for 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The canonical SMILES for 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is Nc1nnnn1Cc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2)ncn1.

What is the InChIKey of 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?

The InChIKey is IEWRFSXZWWLWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F4N9O2/c23-17-3-1-13(8-16(17)22(24,25)26)30-21(36)34-6-5-12-7-15(2-4-18(12)34)37-19-9-14(28-11-29-19)10-35-20(27)31-32-33-35/h1-9,11H,10H2,(H,30,36)(H2,27,31,33).

What are the key properties of 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide?

5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide has a molecular weight of 513.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[(5-aminotetrazol-1-yl)methyl]pyrimidin-4-yl]oxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]indole-1-carboxamide is sourced from PubChem (CID 59394066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).