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

C21H20F3N5O3S — CID 162262652

IUPAC(7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
SMILESCOc1cccnc1NC(=O)c1cnn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C[C@@H]2C.S
InChIInChI=1S/C21H18F3N5O3.H2S/c1-12-11-28(14-7-5-13(6-8-14)21(22,23)24)20(31)17-15(10-26-29(12)17)19(30)27-18-16(32-2)4-3-9-25-18;/h3-10,12H,11H2,1-2H3,(H,25,27,30);1H2/t12-;/m0./s1
InChIKeyZZLPSAFCUJCYPQ-YDALLXLXSA-N
MW479.48 g/mol
LogP3.89
Rot. Bonds4

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

(7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane (PubChem CID 162262652) has the molecular formula C21H20F3N5O3S and a molecular weight of 479.48 g/mol. Its IUPAC name is (7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane.

Molecular Properties

Compound Name(7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
PubChem CID162262652
Molecular FormulaC21H20F3N5O3S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name(7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane
SMILESCOc1cccnc1NC(=O)c1cnn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C[C@@H]2C.S
InChIInChI=1S/C21H18F3N5O3.H2S/c1-12-11-28(14-7-5-13(6-8-14)21(22,23)24)20(31)17-15(10-26-29(12)17)19(30)27-18-16(32-2)4-3-9-25-18;/h3-10,12H,11H2,1-2H3,(H,25,27,30);1H2/t12-;/m0./s1
InChIKeyZZLPSAFCUJCYPQ-YDALLXLXSA-N
XLogP3.89
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?
The IUPAC name of (7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane (CID 162262652) is (7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane.
What is the SMILES notation for (7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?
The canonical SMILES for (7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane is COc1cccnc1NC(=O)c1cnn2c1C(=O)N(c1ccc(C(F)(F)F)cc1)C[C@@H]2C.S.
What is the InChIKey of (7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?
The InChIKey is ZZLPSAFCUJCYPQ-YDALLXLXSA-N. The full InChI is InChI=1S/C21H18F3N5O3.H2S/c1-12-11-28(14-7-5-13(6-8-14)21(22,23)24)20(31)17-15(10-26-29(12)17)19(30)27-18-16(32-2)4-3-9-25-18;/h3-10,12H,11H2,1-2H3,(H,25,27,30);1H2/t12-;/m0./s1.
What are the key properties of (7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane?
(7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane has a molecular weight of 479.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(3-methoxy-2-pyridinyl)-7-methyl-4-oxo-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide;sulfane is sourced from PubChem (CID 162262652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).