CID 157318842

C50H49BBrCl2F2N10O10P2S2 — CID 157318842

IUPAC—
SMILESCOc1cc(-c2ccc(Cl)cc2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.COc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.O[B]Oc1ccc(Cl)cc1.P.P
InChIInChI=1S/C25H21ClFN5O4S.C19H17BrFN5O4S.C6H5BClO2.2H3P/c1-36-23-13-19(16-4-7-18(26)8-5-16)20(27)14-22(23)32-21-10-12-31(15-17(21)6-9-25(32)33)37(34,35)30-24-3-2-11-28-29-24;1-30-17-9-13(20)14(21)10-16(17)26-15-6-8-25(11-12(15)4-5-19(26)27)31(28,29)24-18-3-2-7-22-23-18;8-5-1-3-6(4-2-5)10-7-9;;/h2-9,11,13-14H,10,12,15H2,1H3,(H,29,30);2-5,7,9-10H,6,8,11H2,1H3,(H,23,24);1-4,9H;2*1H3
InChIKeyMSRMPRDHVGTRFG-UHFFFAOYSA-N
MW1275.70 g/mol
LogP7.42
Rot. Bonds13

About CID 157318842

CID 157318842 (PubChem CID 157318842) has the molecular formula C50H49BBrCl2F2N10O10P2S2 and a molecular weight of 1275.70 g/mol.

Molecular Properties

Compound NameCID 157318842
PubChem CID157318842
Molecular FormulaC50H49BBrCl2F2N10O10P2S2
Molecular Weight1275.70 g/mol
Exact Mass1273.12
IUPAC Name—
SMILESCOc1cc(-c2ccc(Cl)cc2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.COc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.O[B]Oc1ccc(Cl)cc1.P.P
InChIInChI=1S/C25H21ClFN5O4S.C19H17BrFN5O4S.C6H5BClO2.2H3P/c1-36-23-13-19(16-4-7-18(26)8-5-16)20(27)14-22(23)32-21-10-12-31(15-17(21)6-9-25(32)33)37(34,35)30-24-3-2-11-28-29-24;1-30-17-9-13(20)14(21)10-16(17)26-15-6-8-25(11-12(15)4-5-19(26)27)31(28,29)24-18-3-2-7-22-23-18;8-5-1-3-6(4-2-5)10-7-9;;/h2-9,11,13-14H,10,12,15H2,1H3,(H,29,30);2-5,7,9-10H,6,8,11H2,1H3,(H,23,24);1-4,9H;2*1H3
InChIKeyMSRMPRDHVGTRFG-UHFFFAOYSA-N
XLogP7.42
TPSA242.30 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.70
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

CID 159415866
CID 159415866
1-(4-bromo-5-fluoro-2-methoxyphenyl)-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134262087
1-[4-(3-chloro-4-methoxyphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134261929
CID 161275104
CID 161275104
1-[5-chloro-4-(4-fluoro-3-methylphenyl)-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134262187
1-[4-(3-cyclopropylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134262112
1-[4-(4-chloro-3-methylphenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134262053
1-[5-fluoro-2-methoxy-4-[3-(trifluoromethyl)phenyl]phenyl]-2-oxo-N-pyridazin-3-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide
CID 145149331
CID 159606051
CID 159606051
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-pyrimidin-2-yl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfinamide
CID 145149280
1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-2-oxo-N-(1,2,4-thiadiazol-5-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide;1-[4-(3-chloro-5-fluorophenyl)-5-fluoro-2-methoxyphenyl]-5,6,7,8-tetrahydroquinolin-2-one;N-[(4-methoxyphenyl)methyl]-N-(1,2,4-thiadiazol-5-yl)imidazole-1-sulfonamide
CID 161263462
CID 159504349
CID 159504349

Frequently Asked Questions

What is the IUPAC name of CID 157318842?
The IUPAC name of CID 157318842 (CID 157318842) is not available.
What is the SMILES notation for CID 157318842?
The canonical SMILES for CID 157318842 is COc1cc(-c2ccc(Cl)cc2)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.COc1cc(Br)c(F)cc1-n1c2c(ccc1=O)CN(S(=O)(=O)Nc1cccnn1)CC2.O[B]Oc1ccc(Cl)cc1.P.P.
What is the InChIKey of CID 157318842?
The InChIKey is MSRMPRDHVGTRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O4S.C19H17BrFN5O4S.C6H5BClO2.2H3P/c1-36-23-13-19(16-4-7-18(26)8-5-16)20(27)14-22(23)32-21-10-12-31(15-17(21)6-9-25(32)33)37(34,35)30-24-3-2-11-28-29-24;1-30-17-9-13(20)14(21)10-16(17)26-15-6-8-25(11-12(15)4-5-19(26)27)31(28,29)24-18-3-2-7-22-23-18;8-5-1-3-6(4-2-5)10-7-9;;/h2-9,11,13-14H,10,12,15H2,1H3,(H,29,30);2-5,7,9-10H,6,8,11H2,1H3,(H,23,24);1-4,9H;2*1H3.
What are the key properties of CID 157318842?
CID 157318842 has a molecular weight of 1275.70 g/mol, XLogP of 7.42, 13 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157318842 is sourced from PubChem (CID 157318842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).