[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C19H22F5N5O3S — CID 155856742

IUPAC[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(C2)CN(C(=O)c2ccn[nH]2)CCC3(F)F)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21F2N5OS.C2HF3O2/c1-12-21-13(9-26-12)8-23-6-3-16(10-23)11-24(7-4-17(16,18)19)15(25)14-2-5-20-22-14;3-2(4,5)1(6)7/h2,5,9H,3-4,6-8,10-11H2,1H3,(H,20,22);(H,6,7)
InChIKeyYEJVTCGQVUUVSD-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.18
Rot. Bonds3

About [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid

[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155856742) has the molecular formula C19H22F5N5O3S and a molecular weight of 495.47 g/mol. Its IUPAC name is [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155856742
Molecular FormulaC19H22F5N5O3S
Molecular Weight495.47 g/mol
Exact Mass495.14
IUPAC Name[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCC3(C2)CN(C(=O)c2ccn[nH]2)CCC3(F)F)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21F2N5OS.C2HF3O2/c1-12-21-13(9-26-12)8-23-6-3-16(10-23)11-24(7-4-17(16,18)19)15(25)14-2-5-20-22-14;3-2(4,5)1(6)7/h2,5,9H,3-4,6-8,10-11H2,1H3,(H,20,22);(H,6,7)
InChIKeyYEJVTCGQVUUVSD-UHFFFAOYSA-N
XLogP3.18
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-pyridin-3-ylmethanone
CID 134077901
[2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-pyrazol-5-yl)methanone
CID 131681695
(1-methylpyrrol-2-yl)-[7-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856719
2,7-bis[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155847202
2-methyl-4-[[9-(pyridin-2-ylmethyl)-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 171689843
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708198
1,4-dimethyl-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 118747161
2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 87353086
1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
9-ethyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155836446
7-(2-methylfuran-3-carbonyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155839248
1,1'-bis[(2-methyl-1,3-thiazol-4-yl)methyl]spiro[4H-quinoxaline-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155831463

Frequently Asked Questions

What is the IUPAC name of [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 155856742) is [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCC3(C2)CN(C(=O)c2ccn[nH]2)CCC3(F)F)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YEJVTCGQVUUVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N5OS.C2HF3O2/c1-12-21-13(9-26-12)8-23-6-3-16(10-23)11-24(7-4-17(16,18)19)15(25)14-2-5-20-22-14;3-2(4,5)1(6)7/h2,5,9H,3-4,6-8,10-11H2,1H3,(H,20,22);(H,6,7).
What are the key properties of [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
[10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 495.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10,10-difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(1H-pyrazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).