N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide

C18H20F3N7O2 — CID 155480698

IUPACN-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide
SMILESC=C(C1CC(C(F)(F)F)C1)n1cnc(C(=O)N[C@H]2CCn3nccc3N(C)C2=O)n1
InChIInChI=1S/C18H20F3N7O2/c1-10(11-7-12(8-11)18(19,20)21)28-9-22-15(25-28)16(29)24-13-4-6-27-14(3-5-23-27)26(2)17(13)30/h3,5,9,11-13H,1,4,6-8H2,2H3,(H,24,29)/t11?,12?,13-/m0/s1
InChIKeyNNBRSUFVISJAGM-BPCQOVAHSA-N
MW423.40 g/mol
LogP1.70
Rot. Bonds4

About N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide

N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 155480698) has the molecular formula C18H20F3N7O2 and a molecular weight of 423.40 g/mol. Its IUPAC name is N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide
PubChem CID155480698
Molecular FormulaC18H20F3N7O2
Molecular Weight423.40 g/mol
Exact Mass423.16
IUPAC NameN-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide
SMILESC=C(C1CC(C(F)(F)F)C1)n1cnc(C(=O)N[C@H]2CCn3nccc3N(C)C2=O)n1
InChIInChI=1S/C18H20F3N7O2/c1-10(11-7-12(8-11)18(19,20)21)28-9-22-15(25-28)16(29)24-13-4-6-27-14(3-5-23-27)26(2)17(13)30/h3,5,9,11-13H,1,4,6-8H2,2H3,(H,24,29)/t11?,12?,13-/m0/s1
InChIKeyNNBRSUFVISJAGM-BPCQOVAHSA-N
XLogP1.70
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide (CID 155480698) is N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide is C=C(C1CC(C(F)(F)F)C1)n1cnc(C(=O)N[C@H]2CCn3nccc3N(C)C2=O)n1.
What is the InChIKey of N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is NNBRSUFVISJAGM-BPCQOVAHSA-N. The full InChI is InChI=1S/C18H20F3N7O2/c1-10(11-7-12(8-11)18(19,20)21)28-9-22-15(25-28)16(29)24-13-4-6-27-14(3-5-23-27)26(2)17(13)30/h3,5,9,11-13H,1,4,6-8H2,2H3,(H,24,29)/t11?,12?,13-/m0/s1.
What are the key properties of N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide?
N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 423.40 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[1-[3-(trifluoromethyl)cyclobutyl]ethenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155480698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).