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

C26H25F2N5O4S — CID 121333961

IUPAC1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1nc(OCC2CCC(F)(F)CC2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H25F2N5O4S/c1-36-25-21(4-5-23(32-25)37-15-17-6-10-26(27,28)11-7-17)24-20-3-2-19(14-18(20)8-13-30-24)38(34,35)33-22-9-12-29-16-31-22/h2-5,8-9,12-14,16-17H,6-7,10-11,15H2,1H3,(H,29,31,33)
InChIKeyNZKYHJUPGNJTPY-UHFFFAOYSA-N
MW541.58 g/mol
LogP5.10
Rot. Bonds8

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

1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (PubChem CID 121333961) has the molecular formula C26H25F2N5O4S and a molecular weight of 541.58 g/mol. Its IUPAC name is 1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
PubChem CID121333961
Molecular FormulaC26H25F2N5O4S
Molecular Weight541.58 g/mol
Exact Mass541.16
IUPAC Name1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide
SMILESCOc1nc(OCC2CCC(F)(F)CC2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12
InChIInChI=1S/C26H25F2N5O4S/c1-36-25-21(4-5-23(32-25)37-15-17-6-10-26(27,28)11-7-17)24-20-3-2-19(14-18(20)8-13-30-24)38(34,35)33-22-9-12-29-16-31-22/h2-5,8-9,12-14,16-17H,6-7,10-11,15H2,1H3,(H,29,31,33)
InChIKeyNZKYHJUPGNJTPY-UHFFFAOYSA-N
XLogP5.10
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 55.10
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)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The IUPAC name of 1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide (CID 121333961) is 1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide.
What is the SMILES notation for 1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The canonical SMILES for 1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is COc1nc(OCC2CCC(F)(F)CC2)ccc1-c1nccc2cc(S(=O)(=O)Nc3ccncn3)ccc12.
What is the InChIKey of 1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
The InChIKey is NZKYHJUPGNJTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O4S/c1-36-25-21(4-5-23(32-25)37-15-17-6-10-26(27,28)11-7-17)24-20-3-2-19(14-18(20)8-13-30-24)38(34,35)33-22-9-12-29-16-31-22/h2-5,8-9,12-14,16-17H,6-7,10-11,15H2,1H3,(H,29,31,33).
What are the key properties of 1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide?
1-[6-[(4,4-difluorocyclohexyl)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide has a molecular weight of 541.58 g/mol, XLogP of 5.10, 8 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)methoxy]-2-methoxy-3-pyridinyl]-N-pyrimidin-4-ylisoquinoline-6-sulfonamide is sourced from PubChem (CID 121333961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).