N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H16F3N5O3 — CID 138557408

IUPACN-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(NC(=O)c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)n1
InChIInChI=1S/C21H16F3N5O3/c1-11-15(19(30)27-13-9-6-10-14(26-13)32-2)20(31)29-18(25-11)16(12-7-4-3-5-8-12)17(28-29)21(22,23)24/h3-10,28H,1-2H3,(H,26,27,30)
InChIKeyXTQBBPNNZJPYDD-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.67
Rot. Bonds4

About N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 138557408) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID138557408
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC NameN-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(NC(=O)c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)n1
InChIInChI=1S/C21H16F3N5O3/c1-11-15(19(30)27-13-9-6-10-14(26-13)32-2)20(31)29-18(25-11)16(12-7-4-3-5-8-12)17(28-29)21(22,23)24/h3-10,28H,1-2H3,(H,26,27,30)
InChIKeyXTQBBPNNZJPYDD-UHFFFAOYSA-N
XLogP3.67
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 138557408) is N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(NC(=O)c2c(C)nc3c(-c4ccccc4)c(C(F)(F)F)[nH]n3c2=O)n1.
What is the InChIKey of N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is XTQBBPNNZJPYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-11-15(19(30)27-13-9-6-10-14(26-13)32-2)20(31)29-18(25-11)16(12-7-4-3-5-8-12)17(28-29)21(22,23)24/h3-10,28H,1-2H3,(H,26,27,30).
What are the key properties of N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?
N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-2-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 138557408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).