1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

C25H23F2N5O4S — CID 139208224

IUPAC1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1nc(OC2CCC(F)(F)CC2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C25H23F2N5O4S/c1-35-24-20(4-5-22(31-24)36-17-6-10-25(26,27)11-7-17)23-19-3-2-18(14-16(19)8-13-29-23)37(33,34)32-21-9-12-28-15-30-21/h2-5,8-9,12-15,17H,6-7,10-11H2,1H3,(H,28,30,32)
InChIKeyXXWCTBPILVAFDZ-UHFFFAOYSA-N
MW527.55 g/mol
LogP4.85
Rot. Bonds7

About 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide

1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 139208224) has the molecular formula C25H23F2N5O4S and a molecular weight of 527.55 g/mol. Its IUPAC name is 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID139208224
Molecular FormulaC25H23F2N5O4S
Molecular Weight527.55 g/mol
Exact Mass527.14
IUPAC Name1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1nc(OC2CCC(F)(F)CC2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C25H23F2N5O4S/c1-35-24-20(4-5-22(31-24)36-17-6-10-25(26,27)11-7-17)23-19-3-2-18(14-16(19)8-13-29-23)37(33,34)32-21-9-12-28-15-30-21/h2-5,8-9,12-15,17H,6-7,10-11H2,1H3,(H,28,30,32)
InChIKeyXXWCTBPILVAFDZ-UHFFFAOYSA-N
XLogP4.85
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 139208224) is 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1nc(OC2CCC(F)(F)CC2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is XXWCTBPILVAFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N5O4S/c1-35-24-20(4-5-22(31-24)36-17-6-10-25(26,27)11-7-17)23-19-3-2-18(14-16(19)8-13-29-23)37(33,34)32-21-9-12-28-15-30-21/h2-5,8-9,12-15,17H,6-7,10-11H2,1H3,(H,28,30,32).
What are the key properties of 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 527.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4-difluorocyclohexyl)oxy-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 139208224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).