6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C33H33F3N6O3 — CID 23653069

IUPAC6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CC6CCCC(C5)N6C)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C33H33F3N6O3/c1-20(43)39-30-15-31(38-19-37-30)45-26-11-12-27-21(13-26)5-3-8-28(27)32(44)40-23-10-9-22(29(14-23)33(34,35)36)16-42-17-24-6-4-7-25(18-42)41(24)2/h3,5,8-15,19,24-25H,4,6-7,16-18H2,1-2H3,(H,40,44)(H,37,38,39,43)
InChIKeyMIEKXBVAASLZNP-UHFFFAOYSA-N
MW618.66 g/mol
LogP6.32
Rot. Bonds7

About 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 23653069) has the molecular formula C33H33F3N6O3 and a molecular weight of 618.66 g/mol. Its IUPAC name is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID23653069
Molecular FormulaC33H33F3N6O3
Molecular Weight618.66 g/mol
Exact Mass618.26
IUPAC Name6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CC6CCCC(C5)N6C)c(C(F)(F)F)c4)cccc3c2)ncn1
InChIInChI=1S/C33H33F3N6O3/c1-20(43)39-30-15-31(38-19-37-30)45-26-11-12-27-21(13-26)5-3-8-28(27)32(44)40-23-10-9-22(29(14-23)33(34,35)36)16-42-17-24-6-4-7-25(18-42)41(24)2/h3,5,8-15,19,24-25H,4,6-7,16-18H2,1-2H3,(H,40,44)(H,37,38,39,43)
InChIKeyMIEKXBVAASLZNP-UHFFFAOYSA-N
XLogP6.32
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.66
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 23653069) is 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CC6CCCC(C5)N6C)c(C(F)(F)F)c4)cccc3c2)ncn1.
What is the InChIKey of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is MIEKXBVAASLZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N6O3/c1-20(43)39-30-15-31(38-19-37-30)45-26-11-12-27-21(13-26)5-3-8-28(27)32(44)40-23-10-9-22(29(14-23)33(34,35)36)16-42-17-24-6-4-7-25(18-42)41(24)2/h3,5,8-15,19,24-25H,4,6-7,16-18H2,1-2H3,(H,40,44)(H,37,38,39,43).
What are the key properties of 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 618.66 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-acetamidopyrimidin-4-yl)oxy-N-[4-[(9-methyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 23653069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).