7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

C21H25F6N5O4 — CID 118745564

IUPAC7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccnc1N1CC2(CCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5.2C2HF3O2/c1-14-4-3-6-18-16(14)22-12-17(13-22)5-7-21(11-17)10-15-8-19-20(2)9-15;2*3-2(4,5)1(6)7/h3-4,6,8-9H,5,7,10-13H2,1-2H3;2*(H,6,7)
InChIKeyBFTNXNJHKUWURH-UHFFFAOYSA-N
MW525.45 g/mol
LogP3.10
Rot. Bonds3

About 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)

7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745564) has the molecular formula C21H25F6N5O4 and a molecular weight of 525.45 g/mol. Its IUPAC name is 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745564
Molecular FormulaC21H25F6N5O4
Molecular Weight525.45 g/mol
Exact Mass525.18
IUPAC Name7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccnc1N1CC2(CCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5.2C2HF3O2/c1-14-4-3-6-18-16(14)22-12-17(13-22)5-7-21(11-17)10-15-8-19-20(2)9-15;2*3-2(4,5)1(6)7/h3-4,6,8-9H,5,7,10-13H2,1-2H3;2*(H,6,7)
InChIKeyBFTNXNJHKUWURH-UHFFFAOYSA-N
XLogP3.10
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(1-Methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane
CID 97472683
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,9-diazaspiro[4.5]decane
CID 118745914
N-propan-2-yl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118744693
1-[1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-4-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 118744698
7-(Pyridin-3-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745558
2-(5-Methylpyrimidin-2-yl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118745559
4-(cyclopropylmethyl)-8-methyl-1-(2-pyrazol-1-ylethyl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118745871
6,6-Difluoro-9-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118745913
6-(Pyrazol-1-ylmethyl)-8-(pyridin-3-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;bis(2,2,2-trifluoroacetic acid)
CID 118746463
7-(Pyridin-4-ylmethyl)-2-pyrimidin-2-yl-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 118746784
2-(3-Methyl-2-pyridinyl)-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 118746987
2-Pyridin-2-yl-7-(pyridin-3-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 118746988

Frequently Asked Questions

What is the IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) (CID 118745564) is 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is Cc1cccnc1N1CC2(CCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BFTNXNJHKUWURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5.2C2HF3O2/c1-14-4-3-6-18-16(14)22-12-17(13-22)5-7-21(11-17)10-15-8-19-20(2)9-15;2*3-2(4,5)1(6)7/h3-4,6,8-9H,5,7,10-13H2,1-2H3;2*(H,6,7).
What are the key properties of 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)?
7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 525.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-methylpyrazol-4-yl)methyl]-2-(3-methyl-2-pyridinyl)-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).