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

C24H28FN7O3 — CID 59461119

IUPAC7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)NC1CCC(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)CC1
InChIInChI=1S/C24H28FN7O3/c1-14-9-17(5-8-19(14)25)12-26-22(34)20-10-21(32-24(31-20)28-13-29-32)23(35)27-11-16-3-6-18(7-4-16)30-15(2)33/h5,8-10,13,16,18H,3-4,6-7,11-12H2,1-2H3,(H,26,34)(H,27,35)(H,30,33)
InChIKeyRVVVXNMMAHCMMU-UHFFFAOYSA-N
MW481.53 g/mol
LogP1.93
Rot. Bonds7

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

7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461119) has the molecular formula C24H28FN7O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461119
Molecular FormulaC24H28FN7O3
Molecular Weight481.53 g/mol
Exact Mass481.22
IUPAC Name7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)NC1CCC(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)CC1
InChIInChI=1S/C24H28FN7O3/c1-14-9-17(5-8-19(14)25)12-26-22(34)20-10-21(32-24(31-20)28-13-29-32)23(35)27-11-16-3-6-18(7-4-16)30-15(2)33/h5,8-10,13,16,18H,3-4,6-7,11-12H2,1-2H3,(H,26,34)(H,27,35)(H,30,33)
InChIKeyRVVVXNMMAHCMMU-UHFFFAOYSA-N
XLogP1.93
TPSA130.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461119) is 7-N-[(4-acetamidocyclohexyl)methyl]-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-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)NC1CCC(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)CC1.
What is the InChIKey of 7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is RVVVXNMMAHCMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O3/c1-14-9-17(5-8-19(14)25)12-26-22(34)20-10-21(32-24(31-20)28-13-29-32)23(35)27-11-16-3-6-18(7-4-16)30-15(2)33/h5,8-10,13,16,18H,3-4,6-7,11-12H2,1-2H3,(H,26,34)(H,27,35)(H,30,33).
What are the key properties of 7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 481.53 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(4-acetamidocyclohexyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).