(6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C28H21F2N5O2 — CID 170713044

IUPAC(6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESC[C@H]1Cn2ncc(C(=O)Nc3cccc(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)c2ccccc2)cc1
InChIInChI=1S/C28H21F2N5O2/c1-18-17-34-25(24(16-32-34)26(36)33-22-9-5-6-19(14-22)15-31)27(37)35(18)23-12-10-21(11-13-23)28(29,30)20-7-3-2-4-8-20/h2-14,16,18H,17H2,1H3,(H,33,36)/t18-/m0/s1
InChIKeyXXXBMVUCPXBZMT-SFHVURJKSA-N
MW497.51 g/mol
LogP5.20
Rot. Bonds5

About (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

(6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 170713044) has the molecular formula C28H21F2N5O2 and a molecular weight of 497.51 g/mol. Its IUPAC name is (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

Compound Name(6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
PubChem CID170713044
Molecular FormulaC28H21F2N5O2
Molecular Weight497.51 g/mol
Exact Mass497.17
IUPAC Name(6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
SMILESC[C@H]1Cn2ncc(C(=O)Nc3cccc(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)c2ccccc2)cc1
InChIInChI=1S/C28H21F2N5O2/c1-18-17-34-25(24(16-32-34)26(36)33-22-9-5-6-19(14-22)15-31)27(37)35(18)23-12-10-21(11-13-23)28(29,30)20-7-3-2-4-8-20/h2-14,16,18H,17H2,1H3,(H,33,36)/t18-/m0/s1
InChIKeyXXXBMVUCPXBZMT-SFHVURJKSA-N
XLogP5.20
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The IUPAC name of (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 170713044) is (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.
What is the SMILES notation for (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The canonical SMILES for (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is C[C@H]1Cn2ncc(C(=O)Nc3cccc(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)c2ccccc2)cc1.
What is the InChIKey of (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
The InChIKey is XXXBMVUCPXBZMT-SFHVURJKSA-N. The full InChI is InChI=1S/C28H21F2N5O2/c1-18-17-34-25(24(16-32-34)26(36)33-22-9-5-6-19(14-22)15-31)27(37)35(18)23-12-10-21(11-13-23)28(29,30)20-7-3-2-4-8-20/h2-14,16,18H,17H2,1H3,(H,33,36)/t18-/m0/s1.
What are the key properties of (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?
(6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 497.51 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(3-cyanophenyl)-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 170713044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).