1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid

C21H22ClF3N4O3 — CID 135383821

IUPAC1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)nc1C(=O)O
InChIInChI=1S/C21H22ClF3N4O3/c1-13-9-29(26-17(13)18(30)31)19(32)28-6-4-20(5-7-28)11-27(12-20)10-14-8-15(22)2-3-16(14)21(23,24)25/h2-3,8-9H,4-7,10-12H2,1H3,(H,30,31)
InChIKeyHDPRMTCDGVNPSD-UHFFFAOYSA-N
MW470.88 g/mol
LogP4.13
Rot. Bonds3

About 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid

1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid (PubChem CID 135383821) has the molecular formula C21H22ClF3N4O3 and a molecular weight of 470.88 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid
PubChem CID135383821
Molecular FormulaC21H22ClF3N4O3
Molecular Weight470.88 g/mol
Exact Mass470.13
IUPAC Name1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid
SMILESCc1cn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)nc1C(=O)O
InChIInChI=1S/C21H22ClF3N4O3/c1-13-9-29(26-17(13)18(30)31)19(32)28-6-4-20(5-7-28)11-27(12-20)10-14-8-15(22)2-3-16(14)21(23,24)25/h2-3,8-9H,4-7,10-12H2,1H3,(H,30,31)
InChIKeyHDPRMTCDGVNPSD-UHFFFAOYSA-N
XLogP4.13
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 142430037
2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride
CID 135321092
4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazole-3-carboxylic acid
CID 161255352
1-[4-chloro-1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone;1-[4-chloro-1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone;1-[4-methyl-1-[2-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]pyrazol-3-yl]ethanone
CID 158855940
1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 157123480
4-chloro-1-[2-[(3-chloro-2-methylphenyl)methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl]pyrazole-3-carboxylic acid
CID 159190755
4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 163742749
1-[1-[2-[(2,5-dichlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]-4-(trifluoromethyl)pyrazol-3-yl]ethanone
CID 158792375
[(3aS,6aR)-5-[methyl-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3-chloro-5-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[7-[(3,4-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-2-yl]-[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[2-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methanone;[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[7-[[4-pyrrolidin-1-yl-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 158194331
1-[7-[(2,5-dichlorophenyl)methyl]-2,7-diazaspiro[4.4]nonane-2-carbonyl]pyrazole-4-carboxamide
CID 139417522
4-chloro-1-[4-methyl-4-[methyl-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 135384812
1,1,1-trifluoropropan-2-yl 2-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 157339605

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid (CID 135383821) is 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid is Cc1cn(C(=O)N2CCC3(CC2)CN(Cc2cc(Cl)ccc2C(F)(F)F)C3)nc1C(=O)O.
What is the InChIKey of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid?
The InChIKey is HDPRMTCDGVNPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O3/c1-13-9-29(26-17(13)18(30)31)19(32)28-6-4-20(5-7-28)11-27(12-20)10-14-8-15(22)2-3-16(14)21(23,24)25/h2-3,8-9H,4-7,10-12H2,1H3,(H,30,31).
What are the key properties of 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid?
1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid has a molecular weight of 470.88 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-7-carbonyl]-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 135383821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).