pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

C20H22F3N5O3 — CID 155843116

IUPACpyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCC2(CCCN2c2ncccn2)CC1
InChIInChI=1S/C18H21N5O.C2HF3O2/c24-16(15-5-1-2-9-19-15)22-13-7-18(8-14-22)6-3-12-23(18)17-20-10-4-11-21-17;3-2(4,5)1(6)7/h1-2,4-5,9-11H,3,6-8,12-14H2;(H,6,7)
InChIKeyIAJNWXXSAHQLKR-UHFFFAOYSA-N
MW437.42 g/mol
LogP2.78
Rot. Bonds2

About pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid

pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155843116) has the molecular formula C20H22F3N5O3 and a molecular weight of 437.42 g/mol. Its IUPAC name is pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155843116
Molecular FormulaC20H22F3N5O3
Molecular Weight437.42 g/mol
Exact Mass437.17
IUPAC Namepyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCC2(CCCN2c2ncccn2)CC1
InChIInChI=1S/C18H21N5O.C2HF3O2/c24-16(15-5-1-2-9-19-15)22-13-7-18(8-14-22)6-3-12-23(18)17-20-10-4-11-21-17;3-2(4,5)1(6)7/h1-2,4-5,9-11H,3,6-8,12-14H2;(H,6,7)
InChIKeyIAJNWXXSAHQLKR-UHFFFAOYSA-N
XLogP2.78
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone
CID 97493644
(1-methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696044
[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 118745246
(1-methylpyrazol-3-yl)-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone
CID 97409309
furan-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone
CID 97493640
4-phenyl-8-(pyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155844440
[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155838369
3-methyl-9-(pyridine-2-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;bis(2,2,2-trifluoroacetic acid)
CID 155841325
(1-methylimidazol-2-yl)-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone
CID 95043516
6-methyl-9-phenyl-2-(pyridine-2-carbonyl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 171696056
[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171697002
(3aR,8aR)-N,N-dimethyl-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171695125

Frequently Asked Questions

What is the IUPAC name of pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid (CID 155843116) is pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccn1)N1CCC2(CCCN2c2ncccn2)CC1.
What is the InChIKey of pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IAJNWXXSAHQLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O.C2HF3O2/c24-16(15-5-1-2-9-19-15)22-13-7-18(8-14-22)6-3-12-23(18)17-20-10-4-11-21-17;3-2(4,5)1(6)7/h1-2,4-5,9-11H,3,6-8,12-14H2;(H,6,7).
What are the key properties of pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid?
pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.42 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).