tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate

C26H28ClF3N6O4 — CID 130293391

About tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate (PubChem CID 130293391) has the molecular formula C26H28ClF3N6O4 and a molecular weight of 581.00 g/mol. Its IUPAC name is tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate
• PubChem CID: 130293391
• Molecular Formula: C26H28ClF3N6O4
• Molecular Weight: 581.00 g/mol
• Exact Mass: 580.18
• IUPAC Name: tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)OC(C)(C)C)ncc1C(O)Nc1cnn2c1C(=O)N(c1ccc(C(F)(F)F)c(Cl)c1)C[C@@H]2C
• InChI: InChI=1S/C26H28ClF3N6O4/c1-13-8-20(34-24(39)40-25(3,4)5)31-10-16(13)22(37)33-19-11-32-36-14(2)12-35(23(38)21(19)36)15-6-7-17(18(27)9-15)26(28,29)30/h6-11,14,22,33,37H,12H2,1-5H3,(H,31,34,39)/t14-,22?/m0/s1
• InChIKey: PQNANVPSXGUWHE-XLEXHMCLSA-N
• XLogP: 5.93
• TPSA: 121.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.00
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate (CID 130293391) is tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)ncc1C(O)Nc1cnn2c1C(=O)N(c1ccc(C(F)(F)F)c(Cl)c1)C[C@@H]2C.

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

The InChIKey is PQNANVPSXGUWHE-XLEXHMCLSA-N. The full InChI is InChI=1S/C26H28ClF3N6O4/c1-13-8-20(34-24(39)40-25(3,4)5)31-10-16(13)22(37)33-19-11-32-36-14(2)12-35(23(38)21(19)36)15-6-7-17(18(27)9-15)26(28,29)30/h6-11,14,22,33,37H,12H2,1-5H3,(H,31,34,39)/t14-,22?/m0/s1.

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

tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate has a molecular weight of 581.00 g/mol, XLogP of 5.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[[(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]amino]-hydroxymethyl]-4-methyl-2-pyridinyl]carbamate is sourced from PubChem (CID 130293391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).