N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C30H26F2N6O3 — CID 174162885

About N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 174162885) has the molecular formula C30H26F2N6O3 and a molecular weight of 556.57 g/mol. Its IUPAC name is N-[4-(2-aminoethoxy)-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: N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 174162885
• Molecular Formula: C30H26F2N6O3
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.20
• IUPAC Name: N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: CC1Cn2ncc(C(=O)Nc3ccc(OCCN)c(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)c2ccccc2)cc1
• InChI: InChI=1S/C30H26F2N6O3/c1-19-18-37-27(25(17-35-37)28(39)36-23-9-12-26(41-14-13-33)20(15-23)16-34)29(40)38(19)24-10-7-22(8-11-24)30(31,32)21-5-3-2-4-6-21/h2-12,15,17,19H,13-14,18,33H2,1H3,(H,36,39)
• InChIKey: MBDVRQZLYMDHJT-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 126.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminoethoxy)-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 N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 174162885) is N-[4-(2-aminoethoxy)-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 N-[4-(2-aminoethoxy)-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 N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is CC1Cn2ncc(C(=O)Nc3ccc(OCCN)c(C#N)c3)c2C(=O)N1c1ccc(C(F)(F)c2ccccc2)cc1.

What is the InChIKey of N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is MBDVRQZLYMDHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O3/c1-19-18-37-27(25(17-35-37)28(39)36-23-9-12-26(41-14-13-33)20(15-23)16-34)29(40)38(19)24-10-7-22(8-11-24)30(31,32)21-5-3-2-4-6-21/h2-12,15,17,19H,13-14,18,33H2,1H3,(H,36,39).

What are the key properties of N-[4-(2-aminoethoxy)-3-cyanophenyl]-5-[4-[difluoro(phenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

N-[4-(2-aminoethoxy)-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 556.57 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-aminoethoxy)-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 174162885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).