4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide

C16H22F3N5O2 — CID 166217677

IUPAC4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)NC2CCCc3cn(CC(F)(F)F)nc32)CC1=O
InChIInChI=1S/C16H22F3N5O2/c1-22-6-3-7-23(9-13(22)25)15(26)20-12-5-2-4-11-8-24(21-14(11)12)10-16(17,18)19/h8,12H,2-7,9-10H2,1H3,(H,20,26)
InChIKeyLVESMSINPRBZPE-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.70
Rot. Bonds2

About 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide

4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide (PubChem CID 166217677) has the molecular formula C16H22F3N5O2 and a molecular weight of 373.38 g/mol. Its IUPAC name is 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide
PubChem CID166217677
Molecular FormulaC16H22F3N5O2
Molecular Weight373.38 g/mol
Exact Mass373.17
IUPAC Name4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)NC2CCCc3cn(CC(F)(F)F)nc32)CC1=O
InChIInChI=1S/C16H22F3N5O2/c1-22-6-3-7-23(9-13(22)25)15(26)20-12-5-2-4-11-8-24(21-14(11)12)10-16(17,18)19/h8,12H,2-7,9-10H2,1H3,(H,20,26)
InChIKeyLVESMSINPRBZPE-UHFFFAOYSA-N
XLogP1.70
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide (CID 166217677) is 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)NC2CCCc3cn(CC(F)(F)F)nc32)CC1=O.
What is the InChIKey of 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is LVESMSINPRBZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N5O2/c1-22-6-3-7-23(9-13(22)25)15(26)20-12-5-2-4-11-8-24(21-14(11)12)10-16(17,18)19/h8,12H,2-7,9-10H2,1H3,(H,20,26).
What are the key properties of 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide?
4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 373.38 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-oxo-N-[2-(2,2,2-trifluoroethyl)-4,5,6,7-tetrahydroindazol-7-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 166217677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).