(7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C21H18F3N5O3 — CID 118694212

IUPAC(7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCOc1nc(N2C[C@H](C)n3ncc(C(=O)Nc4ccccc4)c3C2=O)ccc1C(F)(F)F
InChIInChI=1S/C21H18F3N5O3/c1-12-11-28(16-9-8-15(21(22,23)24)19(27-16)32-2)20(31)17-14(10-25-29(12)17)18(30)26-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,26,30)/t12-/m0/s1
InChIKeyXDDDUXMSAUSMEM-LBPRGKRZSA-N
MW445.40 g/mol
LogP3.78
Rot. Bonds4

About (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

(7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 118694212) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID118694212
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC Name(7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESCOc1nc(N2C[C@H](C)n3ncc(C(=O)Nc4ccccc4)c3C2=O)ccc1C(F)(F)F
InChIInChI=1S/C21H18F3N5O3/c1-12-11-28(16-9-8-15(21(22,23)24)19(27-16)32-2)20(31)17-14(10-25-29(12)17)18(30)26-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,26,30)/t12-/m0/s1
InChIKeyXDDDUXMSAUSMEM-LBPRGKRZSA-N
XLogP3.78
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 118694212) is (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is COc1nc(N2C[C@H](C)n3ncc(C(=O)Nc4ccccc4)c3C2=O)ccc1C(F)(F)F.
What is the InChIKey of (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is XDDDUXMSAUSMEM-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-12-11-28(16-9-8-15(21(22,23)24)19(27-16)32-2)20(31)17-14(10-25-29(12)17)18(30)26-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,26,30)/t12-/m0/s1.
What are the key properties of (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
(7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 445.40 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-5-[6-methoxy-5-(trifluoromethyl)-2-pyridinyl]-7-methyl-4-oxo-N-phenyl-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 118694212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).