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

C25H21F2N5O2 — CID 170713572

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

(6S)-N-(3-cyanophenyl)-5-[4-[(2,2-difluorocyclopropyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 170713572) has the molecular formula C25H21F2N5O2 and a molecular weight of 461.47 g/mol. Its IUPAC name is (6S)-N-(3-cyanophenyl)-5-[4-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 170713572
• Molecular Formula: C25H21F2N5O2
• Molecular Weight: 461.47 g/mol
• Exact Mass: 461.17
• IUPAC Name: (6S)-N-(3-cyanophenyl)-5-[4-[(2,2-difluorocyclopropyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: C[C@H]1Cn2ncc(C(=O)Nc3cccc(C#N)c3)c2C(=O)N1c1ccc(CC2CC2(F)F)cc1
• InChI: InChI=1S/C25H21F2N5O2/c1-15-14-31-22(21(13-29-31)23(33)30-19-4-2-3-17(10-19)12-28)24(34)32(15)20-7-5-16(6-8-20)9-18-11-25(18,26)27/h2-8,10,13,15,18H,9,11,14H2,1H3,(H,30,33)/t15-,18?/m0/s1
• InChIKey: LMZZMMIVNGLZHJ-BUSXIPJBSA-N
• XLogP: 4.25
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.47
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(3-cyanophenyl)-5-[4-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 170713572) is (6S)-N-(3-cyanophenyl)-5-[4-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)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-[(2,2-difluorocyclopropyl)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(CC2CC2(F)F)cc1.

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

The InChIKey is LMZZMMIVNGLZHJ-BUSXIPJBSA-N. The full InChI is InChI=1S/C25H21F2N5O2/c1-15-14-31-22(21(13-29-31)23(33)30-19-4-2-3-17(10-19)12-28)24(34)32(15)20-7-5-16(6-8-20)9-18-11-25(18,26)27/h2-8,10,13,15,18H,9,11,14H2,1H3,(H,30,33)/t15-,18?/m0/s1.

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

(6S)-N-(3-cyanophenyl)-5-[4-[(2,2-difluorocyclopropyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 461.47 g/mol, XLogP of 4.25, 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-[(2,2-difluorocyclopropyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 170713572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).