9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H30F6N4O4 — CID 155847570

IUPAC9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3(CCCN(CC4CC4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4.2C2HF3O2/c1-19-10-16(9-18-19)12-21-8-6-17(14-21)5-2-7-20(13-17)11-15-3-4-15;2*3-2(4,5)1(6)7/h9-10,15H,2-8,11-14H2,1H3;2*(H,6,7)
InChIKeyBKWQCRDQILDDKT-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.38
Rot. Bonds4

About 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847570) has the molecular formula C21H30F6N4O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847570
Molecular FormulaC21H30F6N4O4
Molecular Weight516.48 g/mol
Exact Mass516.22
IUPAC Name9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1cc(CN2CCC3(CCCN(CC4CC4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4.2C2HF3O2/c1-19-10-16(9-18-19)12-21-8-6-17(14-21)5-2-7-20(13-17)11-15-3-4-15;2*3-2(4,5)1(6)7/h9-10,15H,2-8,11-14H2,1H3;2*(H,6,7)
InChIKeyBKWQCRDQILDDKT-UHFFFAOYSA-N
XLogP3.38
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
2-[(1-methylpyrazol-4-yl)methyl]-11-phenyl-8-oxa-2,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
CID 155854353
2-cyclopropylsulfonyl-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 131649452
2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829242
8-(cyclopropylmethyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155824993
2-[[(5S)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]-1,3-thiazole
CID 97370376
N,N-dimethyl-8-[(1-methylpyrazol-4-yl)methyl]-8-azaspiro[4.5]decane-3-carboxamide;2,2,2-trifluoroacetic acid
CID 118743153
7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843747
(3aS,6aS)-3a-(cyclopropylmethoxymethyl)-2-[(1-methylpyrazol-4-yl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023690
7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155863142
(3aR,7aR)-N-cyclopropyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-3a-carboxamide;2,2,2-trifluoroacetic acid
CID 155828404
2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
CID 155831325

Frequently Asked Questions

What is the IUPAC name of 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155847570) is 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2CCC3(CCCN(CC4CC4)C3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BKWQCRDQILDDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4.2C2HF3O2/c1-19-10-16(9-18-19)12-21-8-6-17(14-21)5-2-7-20(13-17)11-15-3-4-15;2*3-2(4,5)1(6)7/h9-10,15H,2-8,11-14H2,1H3;2*(H,6,7).
What are the key properties of 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.48 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).