CID 170785060

C20H23BF3N5O3 — CID 170785060

IUPAC—
SMILES[B][C@@]12CN(C(=O)N3CC4(CC(Cc5ccnc(C(F)(F)F)n5)C4)C3)CC[C@@H]1OCC(=O)N2
InChIInChI=1S/C20H23BF3N5O3/c21-19-11-28(4-2-14(19)32-8-15(30)27-19)17(31)29-9-18(10-29)6-12(7-18)5-13-1-3-25-16(26-13)20(22,23)24/h1,3,12,14H,2,4-11H2,(H,27,30)/t14-,19+/m0/s1
InChIKeyRTSZTDIZNWXVBM-IFXJQAMLSA-N
MW449.24 g/mol
LogP0.96
Rot. Bonds2

About CID 170785060

CID 170785060 (PubChem CID 170785060) has the molecular formula C20H23BF3N5O3 and a molecular weight of 449.24 g/mol.

Molecular Properties

Compound NameCID 170785060
PubChem CID170785060
Molecular FormulaC20H23BF3N5O3
Molecular Weight449.24 g/mol
Exact Mass449.18
IUPAC Name—
SMILES[B][C@@]12CN(C(=O)N3CC4(CC(Cc5ccnc(C(F)(F)F)n5)C4)C3)CC[C@@H]1OCC(=O)N2
InChIInChI=1S/C20H23BF3N5O3/c21-19-11-28(4-2-14(19)32-8-15(30)27-19)17(31)29-9-18(10-29)6-12(7-18)5-13-1-3-25-16(26-13)20(22,23)24/h1,3,12,14H,2,4-11H2,(H,27,30)/t14-,19+/m0/s1
InChIKeyRTSZTDIZNWXVBM-IFXJQAMLSA-N
XLogP0.96
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(4aR,8aS)-6-[6-[[6-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784698
(4aR,8aS)-6-[6-[difluoro-[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784709
(4aR,8aS)-6-[6-[[6-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784725
(4aR,8aS)-6-[6-[[3-(trifluoromethyl)imidazo[1,2-a]pyrimidin-7-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784754
2-[(3R,4S)-3-(methylamino)-1-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]piperidin-4-yl]oxyacetaldehyde
CID 170784791
(4aR,8aS)-6-[6-[[2-[1-(trifluoromethyl)cyclopropyl]pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784805
(4aR,8aS)-6-[6-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784866
(4aR,8aS)-6-[6-[[4-[1-(trifluoromethyl)cyclopropyl]pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170784993
N'-[5-[[2-[(4aR,8aS)-3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]pyrimidin-2-yl]-2,2-difluoropropanimidamide
CID 170785006
(4aR,8aS)-6-[6-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785040
(4aR,8aS)-6-[6-[[2-[1-(trifluoromethyl)cyclopropyl]pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 170785044
CID 170785079
CID 170785079

Frequently Asked Questions

What is the IUPAC name of CID 170785060?
The IUPAC name of CID 170785060 (CID 170785060) is not available.
What is the SMILES notation for CID 170785060?
The canonical SMILES for CID 170785060 is [B][C@@]12CN(C(=O)N3CC4(CC(Cc5ccnc(C(F)(F)F)n5)C4)C3)CC[C@@H]1OCC(=O)N2.
What is the InChIKey of CID 170785060?
The InChIKey is RTSZTDIZNWXVBM-IFXJQAMLSA-N. The full InChI is InChI=1S/C20H23BF3N5O3/c21-19-11-28(4-2-14(19)32-8-15(30)27-19)17(31)29-9-18(10-29)6-12(7-18)5-13-1-3-25-16(26-13)20(22,23)24/h1,3,12,14H,2,4-11H2,(H,27,30)/t14-,19+/m0/s1.
What are the key properties of CID 170785060?
CID 170785060 has a molecular weight of 449.24 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170785060 is sourced from PubChem (CID 170785060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).