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

C17H25F3N4O — CID 124737853

IUPAC[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5S)-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-NEPJUHHUSA-N
MW358.41 g/mol
LogP2.33
Rot. Bonds4

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

[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone (PubChem CID 124737853) 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]-[(5S)-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]-[(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
PubChem CID124737853
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5S)-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-NEPJUHHUSA-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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Related Compounds

N-[(1-cyclohexylpyrrolidin-3-yl)methyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
CID 56707907
1-({1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone
CID 70767195
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(2-ethyl-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 71866632
1-[(3R,4S)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)propan-1-one
CID 164630291
(1S)-3,3-difluoro-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)cyclopentane-1-carboxamide
CID 164642004
[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
CID 71912356
3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 72924756
(4,4-difluorocyclohexyl)-[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]methanone
CID 75499345
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(trifluoromethyl)cyclohexyl]butanamide
CID 86797668
[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
CID 97099163
[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
CID 97099164
(3R)-3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]butanamide
CID 97817595

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5S)-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]-[(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone (CID 124737853) is [(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5S)-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]-[(5S)-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]-[(5S)-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]-[(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The InChIKey is QIRJBVMORQZHHD-NEPJUHHUSA-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]-[(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5S)-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]-[(5S)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone is sourced from PubChem (CID 124737853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).