N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid

C21H31F3N4O3 — CID 118743159

IUPACN-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CCC(C(=O)NCC4CC4)C3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.C2HF3O2/c1-22-13-16(12-21-22)14-23-8-6-19(7-9-23)5-4-17(10-19)18(24)20-11-15-2-3-15;3-2(4,5)1(6)7/h12-13,15,17H,2-11,14H2,1H3,(H,20,24);(H,6,7)
InChIKeyKUEWAYIKTSRXGU-UHFFFAOYSA-N
MW444.50 g/mol
LogP2.96
Rot. Bonds5

About N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid

N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743159) has the molecular formula C21H31F3N4O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743159
Molecular FormulaC21H31F3N4O3
Molecular Weight444.50 g/mol
Exact Mass444.23
IUPAC NameN-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC3(CCC(C(=O)NCC4CC4)C3)CC2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N4O.C2HF3O2/c1-22-13-16(12-21-22)14-23-8-6-19(7-9-23)5-4-17(10-19)18(24)20-11-15-2-3-15;3-2(4,5)1(6)7/h12-13,15,17H,2-11,14H2,1H3,(H,20,24);(H,6,7)
InChIKeyKUEWAYIKTSRXGU-UHFFFAOYSA-N
XLogP2.96
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide
CID 118743154
N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide
CID 118743160
8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide
CID 118743162
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743153
8-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743161
(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
(2S)-4,4-difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170634
4,4-Difluoro-2-[[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 170170635
(2S)-4,4-difluoro-N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 170172965
(2S)-4,4-difluoro-N-[4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]piperidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 174108204
N-[[1-(3,3-difluorocyclopentanecarbonyl)piperidin-4-yl]methyl]-1-methylpyrazole-4-carboxamide
CID 136539219
2-(Cyclopentylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155823689

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118743159) is N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC3(CCC(C(=O)NCC4CC4)C3)CC2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KUEWAYIKTSRXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.C2HF3O2/c1-22-13-16(12-21-22)14-23-8-6-19(7-9-23)5-4-17(10-19)18(24)20-11-15-2-3-15;3-2(4,5)1(6)7/h12-13,15,17H,2-11,14H2,1H3,(H,20,24);(H,6,7).
What are the key properties of N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid?
N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.50 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).