(6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C15H24F3N5O — CID 164641194

IUPAC(6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)n1cc(NC(=O)N2CCN(CC(F)(F)F)C[C@H](C)C2)cn1
InChIInChI=1S/C15H24F3N5O/c1-11(2)23-9-13(6-19-23)20-14(24)22-5-4-21(7-12(3)8-22)10-15(16,17)18/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,20,24)/t12-/m0/s1
InChIKeyXOONEZVYTYZADS-LBPRGKRZSA-N
MW347.39 g/mol
LogP2.81
Rot. Bonds3

About (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

(6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 164641194) has the molecular formula C15H24F3N5O and a molecular weight of 347.39 g/mol. Its IUPAC name is (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID164641194
Molecular FormulaC15H24F3N5O
Molecular Weight347.39 g/mol
Exact Mass347.19
IUPAC Name(6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(C)n1cc(NC(=O)N2CCN(CC(F)(F)F)C[C@H](C)C2)cn1
InChIInChI=1S/C15H24F3N5O/c1-11(2)23-9-13(6-19-23)20-14(24)22-5-4-21(7-12(3)8-22)10-15(16,17)18/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,20,24)/t12-/m0/s1
InChIKeyXOONEZVYTYZADS-LBPRGKRZSA-N
XLogP2.81
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 164641194) is (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(C)n1cc(NC(=O)N2CCN(CC(F)(F)F)C[C@H](C)C2)cn1.
What is the InChIKey of (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XOONEZVYTYZADS-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24F3N5O/c1-11(2)23-9-13(6-19-23)20-14(24)22-5-4-21(7-12(3)8-22)10-15(16,17)18/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,20,24)/t12-/m0/s1.
What are the key properties of (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
(6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-N-(1-propan-2-ylpyrazol-4-yl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 164641194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).