9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H31F6N5O4 — CID 118746604

IUPAC9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCC3(CCCN(Cc4cnn(C)c4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5.2C2HF3O2/c1-17-5-3-6-19(22-17)14-25-10-8-20(16-25)7-4-9-24(15-20)13-18-11-21-23(2)12-18;2*3-2(4,5)1(6)7/h3,5-6,11-12H,4,7-10,13-16H2,1-2H3;2*(H,6,7)
InChIKeySDWWFMCPHJLUAH-UHFFFAOYSA-N
MW567.53 g/mol
LogP3.88
Rot. Bonds4

About 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746604) has the molecular formula C24H31F6N5O4 and a molecular weight of 567.53 g/mol. Its IUPAC name is 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746604
Molecular FormulaC24H31F6N5O4
Molecular Weight567.53 g/mol
Exact Mass567.23
IUPAC Name9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCC3(CCCN(Cc4cnn(C)c4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H29N5.2C2HF3O2/c1-17-5-3-6-19(22-17)14-25-10-8-20(16-25)7-4-9-24(15-20)13-18-11-21-23(2)12-18;2*3-2(4,5)1(6)7/h3,5-6,11-12H,4,7-10,13-16H2,1-2H3;2*(H,6,7)
InChIKeySDWWFMCPHJLUAH-UHFFFAOYSA-N
XLogP3.88
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746604) is 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(CN2CCC3(CCCN(Cc4cnn(C)c4)C3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SDWWFMCPHJLUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5.2C2HF3O2/c1-17-5-3-6-19(22-17)14-25-10-8-20(16-25)7-4-9-24(15-20)13-18-11-21-23(2)12-18;2*3-2(4,5)1(6)7/h3,5-6,11-12H,4,7-10,13-16H2,1-2H3;2*(H,6,7).
What are the key properties of 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 567.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrazol-4-yl)methyl]-2-[(6-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).