N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H20F3N7O3 — CID 121361623

IUPACN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cn(-c2ccn3ncc(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)c3n2)nn1
InChIInChI=1S/C21H20F3N7O3/c1-12-11-31(29-28-12)16-8-9-30-18(26-16)15(10-25-30)19(32)27-17(20(2,3)33)13-4-6-14(7-5-13)34-21(22,23)24/h4-11,17,33H,1-3H3,(H,27,32)/t17-/m0/s1
InChIKeyYMVMHAWCGXLTFZ-KRWDZBQOSA-N
MW475.43 g/mol
LogP2.76
Rot. Bonds6

About N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 121361623) has the molecular formula C21H20F3N7O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID121361623
Molecular FormulaC21H20F3N7O3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC NameN-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cn(-c2ccn3ncc(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)c3n2)nn1
InChIInChI=1S/C21H20F3N7O3/c1-12-11-31(29-28-12)16-8-9-30-18(26-16)15(10-25-30)19(32)27-17(20(2,3)33)13-4-6-14(7-5-13)34-21(22,23)24/h4-11,17,33H,1-3H3,(H,27,32)/t17-/m0/s1
InChIKeyYMVMHAWCGXLTFZ-KRWDZBQOSA-N
XLogP2.76
TPSA119.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 121361623) is N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cn(-c2ccn3ncc(C(=O)N[C@@H](c4ccc(OC(F)(F)F)cc4)C(C)(C)O)c3n2)nn1.
What is the InChIKey of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is YMVMHAWCGXLTFZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20F3N7O3/c1-12-11-31(29-28-12)16-8-9-30-18(26-16)15(10-25-30)19(32)27-17(20(2,3)33)13-4-6-14(7-5-13)34-21(22,23)24/h4-11,17,33H,1-3H3,(H,27,32)/t17-/m0/s1.
What are the key properties of N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 475.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-hydroxy-2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]-5-(4-methyltriazol-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 121361623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).