6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H22F6N6O2 — CID 118743282

IUPAC6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC(F)(F)C3(CCN(c4ncc(F)cn4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21F3N6.C2HF3O2/c1-24-9-13(6-23-24)10-25-4-3-17(19,20)16(11-25)2-5-26(12-16)15-21-7-14(18)8-22-15;3-2(4,5)1(6)7/h6-9H,2-5,10-12H2,1H3;(H,6,7)
InChIKeyPDQGHZRZDGKICA-UHFFFAOYSA-N
MW480.41 g/mol
LogP2.72
Rot. Bonds3

About 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 118743282) has the molecular formula C19H22F6N6O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID118743282
Molecular FormulaC19H22F6N6O2
Molecular Weight480.41 g/mol
Exact Mass480.17
IUPAC Name6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCn1cc(CN2CCC(F)(F)C3(CCN(c4ncc(F)cn4)C3)C2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21F3N6.C2HF3O2/c1-24-9-13(6-23-24)10-25-4-3-17(19,20)16(11-25)2-5-26(12-16)15-21-7-14(18)8-22-15;3-2(4,5)1(6)7/h6-9H,2-5,10-12H2,1H3;(H,6,7)
InChIKeyPDQGHZRZDGKICA-UHFFFAOYSA-N
XLogP2.72
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 118743282) is 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cn1cc(CN2CCC(F)(F)C3(CCN(c4ncc(F)cn4)C3)C2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is PDQGHZRZDGKICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6.C2HF3O2/c1-24-9-13(6-23-24)10-25-4-3-17(19,20)16(11-25)2-5-26(12-16)15-21-7-14(18)8-22-15;3-2(4,5)1(6)7/h6-9H,2-5,10-12H2,1H3;(H,6,7).
What are the key properties of 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 480.41 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-(5-fluoropyrimidin-2-yl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).