CID 160873351

C59H41BF4N7O7S2U — CID 160873351

IUPAC—
SMILESCc1ccc2c(Oc3ccc(CC(=O)c4cc5ncsc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2c1.Cc1ccc2c(Oc3ccc(N)cc3F)ccnc2c1.O=C(O)c1cc2ncsc2n(-c2ccc(F)cc2)c1=O.[3H][B][3H].[U]
InChIInChI=1S/C30H19F2N3O3S.C16H13FN2O.C13H7FN2O3S.BH2.U/c1-17-2-8-21-24(12-17)33-11-10-27(21)38-28-9-3-18(13-23(28)32)14-26(36)22-15-25-30(39-16-34-25)35(29(22)37)20-6-4-19(31)5-7-20;1-10-2-4-12-14(8-10)19-7-6-15(12)20-16-5-3-11(18)9-13(16)17;14-7-1-3-8(4-2-7)16-11(17)9(13(18)19)5-10-12(16)20-6-15-10;;/h2-13,15-16H,14H2,1H3;2-9H,18H2,1H3;1-6H,(H,18,19);1H2;/i;;;1T2;
InChIKeyHUUSFDBSPADDBE-QURUIDKKSA-N
MW1353.00 g/mol
LogP12.22
Rot. Bonds10

About CID 160873351

CID 160873351 (PubChem CID 160873351) has the molecular formula C59H41BF4N7O7S2U and a molecular weight of 1353.00 g/mol.

Molecular Properties

Compound NameCID 160873351
PubChem CID160873351
Molecular FormulaC59H41BF4N7O7S2U
Molecular Weight1353.00 g/mol
Exact Mass1352.32
IUPAC Name—
SMILESCc1ccc2c(Oc3ccc(CC(=O)c4cc5ncsc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2c1.Cc1ccc2c(Oc3ccc(N)cc3F)ccnc2c1.O=C(O)c1cc2ncsc2n(-c2ccc(F)cc2)c1=O.[3H][B][3H].[U]
InChIInChI=1S/C30H19F2N3O3S.C16H13FN2O.C13H7FN2O3S.BH2.U/c1-17-2-8-21-24(12-17)33-11-10-27(21)38-28-9-3-18(13-23(28)32)14-26(36)22-15-25-30(39-16-34-25)35(29(22)37)20-6-4-19(31)5-7-20;1-10-2-4-12-14(8-10)19-7-6-15(12)20-16-5-3-11(18)9-13(16)17;14-7-1-3-8(4-2-7)16-11(17)9(13(18)19)5-10-12(16)20-6-15-10;;/h2-13,15-16H,14H2,1H3;2-9H,18H2,1H3;1-6H,(H,18,19);1H2;/i;;;1T2;
InChIKeyHUUSFDBSPADDBE-QURUIDKKSA-N
XLogP12.22
TPSA194.41 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001353.00
LogP ≤ 512.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-[2-fluoro-4-[2-[4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridin-6-yl]-2-oxoethyl]phenoxy]-2-pyridinyl]-4-methylpiperazine-1-carboxamide
CID 160570977
6-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-4-[2-(2-hydroxyethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridin-5-one
CID 159987689
5-bromo-3-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one
CID 167621785
3-bromo-5-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-hydroxypyridin-2-one
CID 163413234
3-[2-[4-[[6-[2-(dimethylamino)ethoxy]-1,5-naphthyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-1-(4-fluorophenyl)-6-methylpyridin-2-one
CID 167614648
(dimethylamino)methyl 4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
CID 141307421
5-fluoro-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-1-(4-fluorophenyl)-4,6-dimethylpyridin-2-one
CID 167659973
6-[(dimethylamino)methyl]-4-[2-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]acetyl]-2-phenylpyridazin-3-one
CID 58268690
5-[2-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]acetyl]-7-(4-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridin-6-one
CID 148613286
N-[4-[[2-[[ethyl(methyl)carbamoyl]amino]-4-pyridinyl]oxy]-3-fluorophenyl]-4-(4-fluorophenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
CID 123595848
4-[2-[4-[2-(1-ethylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 123607263
4-[2-[3-fluoro-4-[2-(1-methylpiperidin-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
CID 123172228

Frequently Asked Questions

What is the IUPAC name of CID 160873351?
The IUPAC name of CID 160873351 (CID 160873351) is not available.
What is the SMILES notation for CID 160873351?
The canonical SMILES for CID 160873351 is Cc1ccc2c(Oc3ccc(CC(=O)c4cc5ncsc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2c1.Cc1ccc2c(Oc3ccc(N)cc3F)ccnc2c1.O=C(O)c1cc2ncsc2n(-c2ccc(F)cc2)c1=O.[3H][B][3H].[U].
What is the InChIKey of CID 160873351?
The InChIKey is HUUSFDBSPADDBE-QURUIDKKSA-N. The full InChI is InChI=1S/C30H19F2N3O3S.C16H13FN2O.C13H7FN2O3S.BH2.U/c1-17-2-8-21-24(12-17)33-11-10-27(21)38-28-9-3-18(13-23(28)32)14-26(36)22-15-25-30(39-16-34-25)35(29(22)37)20-6-4-19(31)5-7-20;1-10-2-4-12-14(8-10)19-7-6-15(12)20-16-5-3-11(18)9-13(16)17;14-7-1-3-8(4-2-7)16-11(17)9(13(18)19)5-10-12(16)20-6-15-10;;/h2-13,15-16H,14H2,1H3;2-9H,18H2,1H3;1-6H,(H,18,19);1H2;/i;;;1T2;.
What are the key properties of CID 160873351?
CID 160873351 has a molecular weight of 1353.00 g/mol, XLogP of 12.22, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160873351 is sourced from PubChem (CID 160873351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).