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UWVCGRJTVMQHJD-UHFFFAOYSA-N

C41H27BrF6N8O5S2 — CID 161215661

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)nccc2c1
InChIInChI=1S/C21H15F3N4O3S.C20H12BrF3N4O2S/c1-31-18-11-14(21(22,23)24)2-4-17(18)20-16-5-3-15(10-13(16)6-9-26-20)32(29,30)28-19-7-8-25-12-27-19;21-17-10-13(20(22,23)24)1-3-16(17)19-15-4-2-14(9-12(15)5-8-26-19)31(29,30)28-18-6-7-25-11-27-18/h2-12H,1H3,(H,25,27,28);1-11H,(H,25,27,28)
InChIKeyUWVCGRJTVMQHJD-UHFFFAOYSA-N
MW969.74 g/mol
LogP9.79
Rot. Bonds9

About UWVCGRJTVMQHJD-UHFFFAOYSA-N

UWVCGRJTVMQHJD-UHFFFAOYSA-N (PubChem CID 161215661) has the molecular formula C41H27BrF6N8O5S2 and a molecular weight of 969.74 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound NameUWVCGRJTVMQHJD-UHFFFAOYSA-N
PubChem CID161215661
Molecular FormulaC41H27BrF6N8O5S2
Molecular Weight969.74 g/mol
Exact Mass968.06
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)nccc2c1
InChIInChI=1S/C21H15F3N4O3S.C20H12BrF3N4O2S/c1-31-18-11-14(21(22,23)24)2-4-17(18)20-16-5-3-15(10-13(16)6-9-26-20)32(29,30)28-19-7-8-25-12-27-19;21-17-10-13(20(22,23)24)1-3-16(17)19-15-4-2-14(9-12(15)5-8-26-19)31(29,30)28-18-6-7-25-11-27-18/h2-12H,1H3,(H,25,27,28);1-11H,(H,25,27,28)
InChIKeyUWVCGRJTVMQHJD-UHFFFAOYSA-N
XLogP9.79
TPSA178.91 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.74
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of UWVCGRJTVMQHJD-UHFFFAOYSA-N?
The IUPAC name of UWVCGRJTVMQHJD-UHFFFAOYSA-N (CID 161215661) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide;1-[2-methoxy-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for UWVCGRJTVMQHJD-UHFFFAOYSA-N?
The canonical SMILES for UWVCGRJTVMQHJD-UHFFFAOYSA-N is COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.O=S(=O)(Nc1ccncn1)c1ccc2c(-c3ccc(C(F)(F)F)cc3Br)nccc2c1.
What is the InChIKey of UWVCGRJTVMQHJD-UHFFFAOYSA-N?
The InChIKey is UWVCGRJTVMQHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S.C20H12BrF3N4O2S/c1-31-18-11-14(21(22,23)24)2-4-17(18)20-16-5-3-15(10-13(16)6-9-26-20)32(29,30)28-19-7-8-25-12-27-19;21-17-10-13(20(22,23)24)1-3-16(17)19-15-4-2-14(9-12(15)5-8-26-19)31(29,30)28-18-6-7-25-11-27-18/h2-12H,1H3,(H,25,27,28);1-11H,(H,25,27,28).
What are the key properties of UWVCGRJTVMQHJD-UHFFFAOYSA-N?
UWVCGRJTVMQHJD-UHFFFAOYSA-N has a molecular weight of 969.74 g/mol, XLogP of 9.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for UWVCGRJTVMQHJD-UHFFFAOYSA-N is sourced from PubChem (CID 161215661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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