[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid

C21H29F5N4O4 — CID 155865861

IUPAC[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN1C[C@@H](COCC2CC2)[C@]2(CCN(C(=O)c3cn(C)nc3C(F)F)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28F2N4O2.C2HF3O2/c1-23-7-14(10-27-9-13-3-4-13)19(11-23)5-6-25(12-19)18(26)15-8-24(2)22-16(15)17(20)21;3-2(4,5)1(6)7/h8,13-14,17H,3-7,9-12H2,1-2H3;(H,6,7)/t14-,19+;/m0./s1
InChIKeyYBHFNCJSTRZQHU-OWRLQCHVSA-N
MW496.48 g/mol
LogP2.81
Rot. Bonds6

About [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid

[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155865861) has the molecular formula C21H29F5N4O4 and a molecular weight of 496.48 g/mol. Its IUPAC name is [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155865861
Molecular FormulaC21H29F5N4O4
Molecular Weight496.48 g/mol
Exact Mass496.21
IUPAC Name[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCN1C[C@@H](COCC2CC2)[C@]2(CCN(C(=O)c3cn(C)nc3C(F)F)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28F2N4O2.C2HF3O2/c1-23-7-14(10-27-9-13-3-4-13)19(11-23)5-6-25(12-19)18(26)15-8-24(2)22-16(15)17(20)21;3-2(4,5)1(6)7/h8,13-14,17H,3-7,9-12H2,1-2H3;(H,6,7)/t14-,19+;/m0./s1
InChIKeyYBHFNCJSTRZQHU-OWRLQCHVSA-N
XLogP2.81
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 97478003
(5R,9R)-9-(cyclopropylmethoxymethyl)-2-[(2-methoxyphenyl)methyl]-7-methyl-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832501
[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 131681789
(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155843349
(4-ethylphenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155832036
[(4S)-4-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(4-ethylphenyl)methanone
CID 124819418
[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842639
1-[4-(cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-2-methoxyethanone
CID 131678283
4-(cyclopropylmethoxymethyl)-2-(2-methoxyethyl)-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155863614
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155850977
(5S,9R)-9-(cyclopropylmethoxymethyl)-2-cyclopropylsulfonyl-7-methyl-2,7-diazaspiro[4.4]nonane
CID 124814820
(3-hydroxycyclobutyl)-[(5R,9R)-7-methyl-9-(pyridin-3-ylmethoxymethyl)-2,7-diazaspiro[4.4]nonan-2-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 171685851

Frequently Asked Questions

What is the IUPAC name of [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid (CID 155865861) is [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid is CN1C[C@@H](COCC2CC2)[C@]2(CCN(C(=O)c3cn(C)nc3C(F)F)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YBHFNCJSTRZQHU-OWRLQCHVSA-N. The full InChI is InChI=1S/C19H28F2N4O2.C2HF3O2/c1-23-7-14(10-27-9-13-3-4-13)19(11-23)5-6-25(12-19)18(26)15-8-24(2)22-16(15)17(20)21;3-2(4,5)1(6)7/h8,13-14,17H,3-7,9-12H2,1-2H3;(H,6,7)/t14-,19+;/m0./s1.
What are the key properties of [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid?
[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 496.48 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155865861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).