7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C23H27FN6O2 — CID 59463008

IUPAC7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H](C)C3CCCCC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C23H27FN6O2/c1-14-10-16(8-9-18(14)24)12-25-21(31)19-11-20(30-23(29-19)26-13-27-30)22(32)28-15(2)17-6-4-3-5-7-17/h8-11,13,15,17H,3-7,12H2,1-2H3,(H,25,31)(H,28,32)/t15-/m1/s1
InChIKeyZCSMTSQGIFXRAK-OAHLLOKOSA-N
MW438.51 g/mol
LogP3.20
Rot. Bonds6

About 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59463008) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59463008
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)N[C@H](C)C3CCCCC3)n3ncnc3n2)ccc1F
InChIInChI=1S/C23H27FN6O2/c1-14-10-16(8-9-18(14)24)12-25-21(31)19-11-20(30-23(29-19)26-13-27-30)22(32)28-15(2)17-6-4-3-5-7-17/h8-11,13,15,17H,3-7,12H2,1-2H3,(H,25,31)(H,28,32)/t15-/m1/s1
InChIKeyZCSMTSQGIFXRAK-OAHLLOKOSA-N
XLogP3.20
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59463008) is 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)N[C@H](C)C3CCCCC3)n3ncnc3n2)ccc1F.
What is the InChIKey of 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is ZCSMTSQGIFXRAK-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-14-10-16(8-9-18(14)24)12-25-21(31)19-11-20(30-23(29-19)26-13-27-30)22(32)28-15(2)17-6-4-3-5-7-17/h8-11,13,15,17H,3-7,12H2,1-2H3,(H,25,31)(H,28,32)/t15-/m1/s1.
What are the key properties of 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59463008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).