N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide

C17H20F3N7O — CID 163687496

IUPACN-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESC=C1Nc2ccnn2CC[C@@H]1NC(=O)c1ncn(CC2CC(C(F)(F)F)C2)n1
InChIInChI=1S/C17H20F3N7O/c1-10-13(3-5-27-14(23-10)2-4-22-27)24-16(28)15-21-9-26(25-15)8-11-6-12(7-11)17(18,19)20/h2,4,9,11-13,23H,1,3,5-8H2,(H,24,28)/t11?,12?,13-/m0/s1
InChIKeyJQCJWXKORSQZKU-BPCQOVAHSA-N
MW395.39 g/mol
LogP2.19
Rot. Bonds4

About N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide

N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 163687496) has the molecular formula C17H20F3N7O and a molecular weight of 395.39 g/mol. Its IUPAC name is N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide
PubChem CID163687496
Molecular FormulaC17H20F3N7O
Molecular Weight395.39 g/mol
Exact Mass395.17
IUPAC NameN-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide
SMILESC=C1Nc2ccnn2CC[C@@H]1NC(=O)c1ncn(CC2CC(C(F)(F)F)C2)n1
InChIInChI=1S/C17H20F3N7O/c1-10-13(3-5-27-14(23-10)2-4-22-27)24-16(28)15-21-9-26(25-15)8-11-6-12(7-11)17(18,19)20/h2,4,9,11-13,23H,1,3,5-8H2,(H,24,28)/t11?,12?,13-/m0/s1
InChIKeyJQCJWXKORSQZKU-BPCQOVAHSA-N
XLogP2.19
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide (CID 163687496) is N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide is C=C1Nc2ccnn2CC[C@@H]1NC(=O)c1ncn(CC2CC(C(F)(F)F)C2)n1.
What is the InChIKey of N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is JQCJWXKORSQZKU-BPCQOVAHSA-N. The full InChI is InChI=1S/C17H20F3N7O/c1-10-13(3-5-27-14(23-10)2-4-22-27)24-16(28)15-21-9-26(25-15)8-11-6-12(7-11)17(18,19)20/h2,4,9,11-13,23H,1,3,5-8H2,(H,24,28)/t11?,12?,13-/m0/s1.
What are the key properties of N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide?
N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 395.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S)-5-methylidene-4,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepin-6-yl]-1-[[3-(trifluoromethyl)cyclobutyl]methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 163687496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).