2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

C17H25F3N4O3 — CID 155853926

IUPAC2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)CC1[C@H]2CN(Cc3cnn(C)c3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-10(2)17-15(20)4-12-13-8-19(9-14(12)13)7-11-5-16-18(3)6-11;3-2(4,5)1(6)7/h5-6,10,12-14H,4,7-9H2,1-3H3,(H,17,20);(H,6,7)/t12?,13-,14+;
InChIKeyNUDXCWAMUCBGKG-PCMHIUKPSA-N
MW390.41 g/mol
LogP1.65
Rot. Bonds5

About 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155853926) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155853926
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)CC1[C@H]2CN(Cc3cnn(C)c3)C[C@@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-10(2)17-15(20)4-12-13-8-19(9-14(12)13)7-11-5-16-18(3)6-11;3-2(4,5)1(6)7/h5-6,10,12-14H,4,7-9H2,1-3H3,(H,17,20);(H,6,7)/t12?,13-,14+;
InChIKeyNUDXCWAMUCBGKG-PCMHIUKPSA-N
XLogP1.65
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-cyclopropyl-3-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}propanamide
CID 26336154
N-{rel-(3R,4S)-4-cyclopropyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-pyrrolidinyl}-4,4,4-trifluorobutanamide hydrochloride
CID 72896904
N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743159
8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743161
8-(Cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744095
1-[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118745241
tert-butyl (2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 169192459
(2S)-4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170168591
4-methyl-2-(methylamino)-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170168595
(2S)-2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170169962
2-amino-4-methyl-N-[(1-methylpyrazol-4-yl)methyl]pentanamide;2,2,2-trifluoroacetic acid
CID 170169965
(2S)-4,4-difluoro-2-[[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170632

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (CID 155853926) is 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)CC1[C@H]2CN(Cc3cnn(C)c3)C[C@@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is NUDXCWAMUCBGKG-PCMHIUKPSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-10(2)17-15(20)4-12-13-8-19(9-14(12)13)7-11-5-16-18(3)6-11;3-2(4,5)1(6)7/h5-6,10,12-14H,4,7-9H2,1-3H3,(H,17,20);(H,6,7)/t12?,13-,14+;.
What are the key properties of 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-[(1-methylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).