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

C24H22F2N6O3S — CID 139208221

IUPAC1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1nc(N2CCC(F)(F)CC2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C24H22F2N6O3S/c1-35-23-19(4-5-21(30-23)32-12-8-24(25,26)9-13-32)22-18-3-2-17(14-16(18)6-11-28-22)36(33,34)31-20-7-10-27-15-29-20/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,27,29,31)
InChIKeyNXCIHLWWKBKFES-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.13
Rot. Bonds6

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

1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 139208221) has the molecular formula C24H22F2N6O3S and a molecular weight of 512.54 g/mol. Its IUPAC name is 1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID139208221
Molecular FormulaC24H22F2N6O3S
Molecular Weight512.54 g/mol
Exact Mass512.14
IUPAC Name1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1nc(N2CCC(F)(F)CC2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C24H22F2N6O3S/c1-35-23-19(4-5-21(30-23)32-12-8-24(25,26)9-13-32)22-18-3-2-17(14-16(18)6-11-28-22)36(33,34)31-20-7-10-27-15-29-20/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,27,29,31)
InChIKeyNXCIHLWWKBKFES-UHFFFAOYSA-N
XLogP4.13
TPSA110.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.13
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-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 139208221) is 1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1nc(N2CCC(F)(F)CC2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is NXCIHLWWKBKFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O3S/c1-35-23-19(4-5-21(30-23)32-12-8-24(25,26)9-13-32)22-18-3-2-17(14-16(18)6-11-28-22)36(33,34)31-20-7-10-27-15-29-20/h2-7,10-11,14-15H,8-9,12-13H2,1H3,(H,27,29,31).
What are the key properties of 1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 512.54 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4-difluoropiperidin-1-yl)-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 139208221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).