(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid

C18H19F5N6O3 — CID 118742708

IUPAC(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnc[nH]1)N1CCC(F)(F)C2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H18F2N6O.C2HF3O2/c17-16(18)3-7-23(13(25)12-8-19-11-22-12)9-15(16)2-6-24(10-15)14-20-4-1-5-21-14;3-2(4,5)1(6)7/h1,4-5,8,11H,2-3,6-7,9-10H2,(H,19,22);(H,6,7)
InChIKeySSLMFWJXFTWGOK-UHFFFAOYSA-N
MW462.38 g/mol
LogP2.21
Rot. Bonds2

About (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid

(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118742708) has the molecular formula C18H19F5N6O3 and a molecular weight of 462.38 g/mol. Its IUPAC name is (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118742708
Molecular FormulaC18H19F5N6O3
Molecular Weight462.38 g/mol
Exact Mass462.14
IUPAC Name(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cnc[nH]1)N1CCC(F)(F)C2(CCN(c3ncccn3)C2)C1
InChIInChI=1S/C16H18F2N6O.C2HF3O2/c17-16(18)3-7-23(13(25)12-8-19-11-22-12)9-15(16)2-6-24(10-15)14-20-4-1-5-21-14;3-2(4,5)1(6)7/h1,4-5,8,11H,2-3,6-7,9-10H2,(H,19,22);(H,6,7)
InChIKeySSLMFWJXFTWGOK-UHFFFAOYSA-N
XLogP2.21
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid (CID 118742708) is (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cnc[nH]1)N1CCC(F)(F)C2(CCN(c3ncccn3)C2)C1.
What is the InChIKey of (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is SSLMFWJXFTWGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6O.C2HF3O2/c17-16(18)3-7-23(13(25)12-8-19-11-22-12)9-15(16)2-6-24(10-15)14-20-4-1-5-21-14;3-2(4,5)1(6)7/h1,4-5,8,11H,2-3,6-7,9-10H2,(H,19,22);(H,6,7).
What are the key properties of (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid?
(10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10,10-difluoro-2-pyrimidin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)-(1H-imidazol-5-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).