(11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

C35H35F3N8O5 — CID 157015213

IUPAC(11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cc3nc(C)cc(C(F)(F)F)n3n1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C35H35F3N8O5/c1-22-17-29(35(36,37)38)46-30(41-22)20-26(43-46)34(49)45-13-6-16-51-28-19-24(9-10-27(28)50-2)32-39-11-14-44(32)15-12-40-33(48)25(42-31(47)21-45)18-23-7-4-3-5-8-23/h3-5,7-11,14,17,19-20,25H,6,12-13,15-16,18,21H2,1-2H3,(H,40,48)(H,42,47)/t25-/m0/s1
InChIKeyWYYFCUWHUDTDBQ-VWLOTQADSA-N
MW704.71 g/mol
LogP3.70
Rot. Bonds4

About (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione

(11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (PubChem CID 157015213) has the molecular formula C35H35F3N8O5 and a molecular weight of 704.71 g/mol. Its IUPAC name is (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.

Molecular Properties

Compound Name(11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
PubChem CID157015213
Molecular FormulaC35H35F3N8O5
Molecular Weight704.71 g/mol
Exact Mass704.27
IUPAC Name(11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
SMILESCOc1ccc2cc1OCCCN(C(=O)c1cc3nc(C)cc(C(F)(F)F)n3n1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2
InChIInChI=1S/C35H35F3N8O5/c1-22-17-29(35(36,37)38)46-30(41-22)20-26(43-46)34(49)45-13-6-16-51-28-19-24(9-10-27(28)50-2)32-39-11-14-44(32)15-12-40-33(48)25(42-31(47)21-45)18-23-7-4-3-5-8-23/h3-5,7-11,14,17,19-20,25H,6,12-13,15-16,18,21H2,1-2H3,(H,40,48)(H,42,47)/t25-/m0/s1
InChIKeyWYYFCUWHUDTDBQ-VWLOTQADSA-N
XLogP3.70
TPSA144.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.71
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The IUPAC name of (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione (CID 157015213) is (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione.
What is the SMILES notation for (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The canonical SMILES for (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is COc1ccc2cc1OCCCN(C(=O)c1cc3nc(C)cc(C(F)(F)F)n3n1)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCn1ccnc1-2.
What is the InChIKey of (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
The InChIKey is WYYFCUWHUDTDBQ-VWLOTQADSA-N. The full InChI is InChI=1S/C35H35F3N8O5/c1-22-17-29(35(36,37)38)46-30(41-22)20-26(43-46)34(49)45-13-6-16-51-28-19-24(9-10-27(28)50-2)32-39-11-14-44(32)15-12-40-33(48)25(42-31(47)21-45)18-23-7-4-3-5-8-23/h3-5,7-11,14,17,19-20,25H,6,12-13,15-16,18,21H2,1-2H3,(H,40,48)(H,42,47)/t25-/m0/s1.
What are the key properties of (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione?
(11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione has a molecular weight of 704.71 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-11-benzyl-21-methoxy-15-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione is sourced from PubChem (CID 157015213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).