[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone

C17H25F3N4O — CID 97099164

IUPAC[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
SMILESCCN(C)C[C@H]1CCN(C(=O)[C@@H]2CCc3[nH]nc(C(F)(F)F)c3C2)C1
InChIInChI=1S/C17H25F3N4O/c1-3-23(2)9-11-6-7-24(10-11)16(25)12-4-5-14-13(8-12)15(22-21-14)17(18,19)20/h11-12H,3-10H2,1-2H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyQIRJBVMORQZHHD-VXGBXAGGSA-N
MW358.41 g/mol
LogP2.33
Rot. Bonds4

About [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone

[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone (PubChem CID 97099164) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
PubChem CID97099164
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
SMILESCCN(C)C[C@H]1CCN(C(=O)[C@@H]2CCc3[nH]nc(C(F)(F)F)c3C2)C1
InChIInChI=1S/C17H25F3N4O/c1-3-23(2)9-11-6-7-24(10-11)16(25)12-4-5-14-13(8-12)15(22-21-14)17(18,19)20/h11-12H,3-10H2,1-2H3,(H,21,22)/t11-,12-/m1/s1
InChIKeyQIRJBVMORQZHHD-VXGBXAGGSA-N
XLogP2.33
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The IUPAC name of [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone (CID 97099164) is [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone.
What is the SMILES notation for [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The canonical SMILES for [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone is CCN(C)C[C@H]1CCN(C(=O)[C@@H]2CCc3[nH]nc(C(F)(F)F)c3C2)C1.
What is the InChIKey of [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The InChIKey is QIRJBVMORQZHHD-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-3-23(2)9-11-6-7-24(10-11)16(25)12-4-5-14-13(8-12)15(22-21-14)17(18,19)20/h11-12H,3-10H2,1-2H3,(H,21,22)/t11-,12-/m1/s1.
What are the key properties of [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone has a molecular weight of 358.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone is sourced from PubChem (CID 97099164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).