6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide

C25H26ClF3N6O2 — CID 118693791

About 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide

6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide (PubChem CID 118693791) has the molecular formula C25H26ClF3N6O2 and a molecular weight of 534.97 g/mol. Its IUPAC name is 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide
• PubChem CID: 118693791
• Molecular Formula: C25H26ClF3N6O2
• Molecular Weight: 534.97 g/mol
• Exact Mass: 534.18
• IUPAC Name: 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide
• SMILES: Cc1cc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]3C)cnc1NC(C)(C)C
• InChI: InChI=1S/C25H26ClF3N6O2/c1-13-8-15(10-30-21(13)33-24(3,4)5)22(36)32-19-11-31-35-14(2)12-34(23(37)20(19)35)16-6-7-17(18(26)9-16)25(27,28)29/h6-11,14H,12H2,1-5H3,(H,30,33)(H,32,36)/t14-/m0/s1
• InChIKey: DWLCOJBCGFFBSL-AWEZNQCLSA-N
• XLogP: 5.94
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.97
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide?

The IUPAC name of 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide (CID 118693791) is 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide?

The canonical SMILES for 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide is Cc1cc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C(F)(F)F)c(Cl)c2)C[C@@H]3C)cnc1NC(C)(C)C.

What is the InChIKey of 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide?

The InChIKey is DWLCOJBCGFFBSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H26ClF3N6O2/c1-13-8-15(10-30-21(13)33-24(3,4)5)22(36)32-19-11-31-35-14(2)12-34(23(37)20(19)35)16-6-7-17(18(26)9-16)25(27,28)29/h6-11,14H,12H2,1-5H3,(H,30,33)(H,32,36)/t14-/m0/s1.

What are the key properties of 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide?

6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide has a molecular weight of 534.97 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(tert-butylamino)-N-[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-5-methylpyridine-3-carboxamide is sourced from PubChem (CID 118693791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).