N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide

C25H30FN3O4S — CID 153337713

IUPACN-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CC2(C#N)CCCCC2)ccn1
InChIInChI=1S/C25H30FN3O4S/c1-17(2)20-12-19(26)13-21(18-7-10-28-24(11-18)33-3)22(20)14-23(30)29-34(31,32)16-25(15-27)8-5-4-6-9-25/h7,10-13,17H,4-6,8-9,14,16H2,1-3H3,(H,29,30)
InChIKeyXYLVLHXQVNWKMQ-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.48
Rot. Bonds8

About N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide

N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide (PubChem CID 153337713) has the molecular formula C25H30FN3O4S and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide.

Molecular Properties

Compound NameN-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
PubChem CID153337713
Molecular FormulaC25H30FN3O4S
Molecular Weight487.60 g/mol
Exact Mass487.19
IUPAC NameN-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CC2(C#N)CCCCC2)ccn1
InChIInChI=1S/C25H30FN3O4S/c1-17(2)20-12-19(26)13-21(18-7-10-28-24(11-18)33-3)22(20)14-23(30)29-34(31,32)16-25(15-27)8-5-4-6-9-25/h7,10-13,17H,4-6,8-9,14,16H2,1-3H3,(H,29,30)
InChIKeyXYLVLHXQVNWKMQ-UHFFFAOYSA-N
XLogP4.48
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
The IUPAC name of N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide (CID 153337713) is N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide.
What is the SMILES notation for N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
The canonical SMILES for N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide is COc1cc(-c2cc(F)cc(C(C)C)c2CC(=O)NS(=O)(=O)CC2(C#N)CCCCC2)ccn1.
What is the InChIKey of N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
The InChIKey is XYLVLHXQVNWKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O4S/c1-17(2)20-12-19(26)13-21(18-7-10-28-24(11-18)33-3)22(20)14-23(30)29-34(31,32)16-25(15-27)8-5-4-6-9-25/h7,10-13,17H,4-6,8-9,14,16H2,1-3H3,(H,29,30).
What are the key properties of N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide?
N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide has a molecular weight of 487.60 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyanocyclohexyl)methylsulfonyl]-2-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]acetamide is sourced from PubChem (CID 153337713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).