CID 174039838

C22H13B2F5N4O4 — CID 174039838

IUPAC—
SMILES[B]C1([B])n2c(cc(OCc3cc(F)c(Oc4ccnc(C(F)(F)F)c4)c(F)c3)nc2=O)N2C[C@H]3OCC321
InChIInChI=1S/C22H13B2F5N4O4/c23-22(24)20-9-36-15(20)7-32(20)17-6-16(31-19(34)33(17)22)35-8-10-3-12(25)18(13(26)4-10)37-11-1-2-30-14(5-11)21(27,28)29/h1-6,15H,7-9H2/t15-,20?/m1/s1
InChIKeyIRNJXACKQODWFA-IWPPFLRJSA-N
MW513.98 g/mol
LogP2.23
Rot. Bonds5

About CID 174039838

CID 174039838 (PubChem CID 174039838) has the molecular formula C22H13B2F5N4O4 and a molecular weight of 513.98 g/mol.

Molecular Properties

Compound NameCID 174039838
PubChem CID174039838
Molecular FormulaC22H13B2F5N4O4
Molecular Weight513.98 g/mol
Exact Mass514.10
IUPAC Name—
SMILES[B]C1([B])n2c(cc(OCc3cc(F)c(Oc4ccnc(C(F)(F)F)c4)c(F)c3)nc2=O)N2C[C@H]3OCC321
InChIInChI=1S/C22H13B2F5N4O4/c23-22(24)20-9-36-15(20)7-32(20)17-6-16(31-19(34)33(17)22)35-8-10-3-12(25)18(13(26)4-10)37-11-1-2-30-14(5-11)21(27,28)29/h1-6,15H,7-9H2/t15-,20?/m1/s1
InChIKeyIRNJXACKQODWFA-IWPPFLRJSA-N
XLogP2.23
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 174039838 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9R)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 118686246
(2S)-7-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-13-oxa-4,6,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-6,8-dien-5-one
CID 176747920
(9S)-4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-11-oxa-1,5,7-triazatricyclo[7.5.0.02,7]tetradeca-2,4-dien-6-one
CID 176747844
(3R)-12-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-5-oxa-1,8,13-triazatricyclo[8.4.0.03,8]tetradeca-10,12-dien-14-one
CID 176550176
4-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-1,5,7-triazatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4-dien-6-one
CID 176747845
3-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7,8,8-trimethyl-5,6,7,9-tetrahydropyrimido[1,6-a]azepin-1-one
CID 123657518
(E)-4-[[(2R)-7-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carbonyl]oxymethoxy]-4-oxobut-2-enoic acid
CID 118679136
(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
CID 167344090
(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-ethyl-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
CID 167344142
(4R,6S)-4-amino-11-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2,8-diazatricyclo[6.4.0.02,6]dodeca-1(12),10-dien-9-one
CID 139313240
(9R,12S)-4-[2-[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]ethoxy]-9,12-dimethyl-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-6-one
CID 167344031
(2S)-7-[[3-fluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-2-methyl-2,3-dihydro-1H-imidazo[1,2-c]pyrimidin-5-one
CID 86728413

Frequently Asked Questions

What is the IUPAC name of CID 174039838?
The IUPAC name of CID 174039838 (CID 174039838) is not available.
What is the SMILES notation for CID 174039838?
The canonical SMILES for CID 174039838 is [B]C1([B])n2c(cc(OCc3cc(F)c(Oc4ccnc(C(F)(F)F)c4)c(F)c3)nc2=O)N2C[C@H]3OCC321.
What is the InChIKey of CID 174039838?
The InChIKey is IRNJXACKQODWFA-IWPPFLRJSA-N. The full InChI is InChI=1S/C22H13B2F5N4O4/c23-22(24)20-9-36-15(20)7-32(20)17-6-16(31-19(34)33(17)22)35-8-10-3-12(25)18(13(26)4-10)37-11-1-2-30-14(5-11)21(27,28)29/h1-6,15H,7-9H2/t15-,20?/m1/s1.
What are the key properties of CID 174039838?
CID 174039838 has a molecular weight of 513.98 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174039838 is sourced from PubChem (CID 174039838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).