3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

C28H25F3N4O4 — CID 170713174

IUPAC3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESC#Cc1cc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C4CC(OC(F)(F)F)C4)cc2)[C@@H](C)C3)ccc1OC
InChIInChI=1S/C28H25F3N4O4/c1-4-17-11-19(7-10-24(17)38-3)26(36)33-23-14-32-34-15-16(2)35(27(37)25(23)34)21-8-5-18(6-9-21)20-12-22(13-20)39-28(29,30)31/h1,5-11,14,16,20,22H,12-13,15H2,2-3H3,(H,33,36)/t16-,20?,22?/m0/s1
InChIKeyNWXFFELDIPCNFT-LYGRKUJNSA-N
MW538.53 g/mol
LogP4.96
Rot. Bonds6

About 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide

3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (PubChem CID 170713174) has the molecular formula C28H25F3N4O4 and a molecular weight of 538.53 g/mol. Its IUPAC name is 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.

Molecular Properties

Compound Name3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
PubChem CID170713174
Molecular FormulaC28H25F3N4O4
Molecular Weight538.53 g/mol
Exact Mass538.18
IUPAC Name3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide
SMILESC#Cc1cc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C4CC(OC(F)(F)F)C4)cc2)[C@@H](C)C3)ccc1OC
InChIInChI=1S/C28H25F3N4O4/c1-4-17-11-19(7-10-24(17)38-3)26(36)33-23-14-32-34-15-16(2)35(27(37)25(23)34)21-8-5-18(6-9-21)20-12-22(13-20)39-28(29,30)31/h1,5-11,14,16,20,22H,12-13,15H2,2-3H3,(H,33,36)/t16-,20?,22?/m0/s1
InChIKeyNWXFFELDIPCNFT-LYGRKUJNSA-N
XLogP4.96
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.53
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The IUPAC name of 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide (CID 170713174) is 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide.
What is the SMILES notation for 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The canonical SMILES for 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is C#Cc1cc(C(=O)Nc2cnn3c2C(=O)N(c2ccc(C4CC(OC(F)(F)F)C4)cc2)[C@@H](C)C3)ccc1OC.
What is the InChIKey of 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
The InChIKey is NWXFFELDIPCNFT-LYGRKUJNSA-N. The full InChI is InChI=1S/C28H25F3N4O4/c1-4-17-11-19(7-10-24(17)38-3)26(36)33-23-14-32-34-15-16(2)35(27(37)25(23)34)21-8-5-18(6-9-21)20-12-22(13-20)39-28(29,30)31/h1,5-11,14,16,20,22H,12-13,15H2,2-3H3,(H,33,36)/t16-,20?,22?/m0/s1.
What are the key properties of 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide?
3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide has a molecular weight of 538.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-methoxy-N-[(6S)-6-methyl-4-oxo-5-[4-[3-(trifluoromethoxy)cyclobutyl]phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]benzamide is sourced from PubChem (CID 170713174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).