tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate

C34H33F2N7O5 — CID 170713371

About tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate

tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate (PubChem CID 170713371) has the molecular formula C34H33F2N7O5 and a molecular weight of 657.68 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate
• PubChem CID: 170713371
• Molecular Formula: C34H33F2N7O5
• Molecular Weight: 657.68 g/mol
• Exact Mass: 657.25
• IUPAC Name: tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate
• SMILES: COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccnc(N(C)C(=O)OC(C)(C)C)c4)cc2)[C@@H](C)C3)cc1C#N
• InChI: InChI=1S/C34H33F2N7O5/c1-20-19-42-29(26(18-39-42)40-30(44)21-7-12-27(47-6)22(15-21)17-37)31(45)43(20)25-10-8-23(9-11-25)34(35,36)24-13-14-38-28(16-24)41(5)32(46)48-33(2,3)4/h7-16,18,20H,19H2,1-6H3,(H,40,44)/t20-/m0/s1
• InChIKey: NRWOBNOYANYQJK-FQEVSTJZSA-N
• XLogP: 5.97
• TPSA: 142.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate (CID 170713371) is tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate is COc1ccc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)c4ccnc(N(C)C(=O)OC(C)(C)C)c4)cc2)[C@@H](C)C3)cc1C#N.

What is the InChIKey of tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate?

The InChIKey is NRWOBNOYANYQJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C34H33F2N7O5/c1-20-19-42-29(26(18-39-42)40-30(44)21-7-12-27(47-6)22(15-21)17-37)31(45)43(20)25-10-8-23(9-11-25)34(35,36)24-13-14-38-28(16-24)41(5)32(46)48-33(2,3)4/h7-16,18,20H,19H2,1-6H3,(H,40,44)/t20-/m0/s1.

What are the key properties of tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate?

tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 657.68 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[4-[(6S)-3-[(3-cyano-4-methoxybenzoyl)amino]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]phenyl]-difluoromethyl]-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 170713371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).