N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine

C25H31FN4O2S — CID 11691317

IUPACN-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine
SMILESCOCCn1c(S(C)=O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCCCCC2)c1
InChIInChI=1S/C25H31FN4O2S/c1-32-16-15-30-24(23(29-25(30)33(2)31)18-9-11-20(26)12-10-18)19-13-14-27-22(17-19)28-21-7-5-3-4-6-8-21/h9-14,17,21H,3-8,15-16H2,1-2H3,(H,27,28)
InChIKeyIXKYHBAHQFGMEA-UHFFFAOYSA-N
MW470.61 g/mol
LogP5.27
Rot. Bonds8

About N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine

N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine (PubChem CID 11691317) has the molecular formula C25H31FN4O2S and a molecular weight of 470.61 g/mol. Its IUPAC name is N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine
PubChem CID11691317
Molecular FormulaC25H31FN4O2S
Molecular Weight470.61 g/mol
Exact Mass470.22
IUPAC NameN-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine
SMILESCOCCn1c(S(C)=O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCCCCC2)c1
InChIInChI=1S/C25H31FN4O2S/c1-32-16-15-30-24(23(29-25(30)33(2)31)18-9-11-20(26)12-10-18)19-13-14-27-22(17-19)28-21-7-5-3-4-6-8-21/h9-14,17,21H,3-8,15-16H2,1-2H3,(H,27,28)
InChIKeyIXKYHBAHQFGMEA-UHFFFAOYSA-N
XLogP5.27
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine?
The IUPAC name of N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine (CID 11691317) is N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine.
What is the SMILES notation for N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine?
The canonical SMILES for N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine is COCCn1c(S(C)=O)nc(-c2ccc(F)cc2)c1-c1ccnc(NC2CCCCCC2)c1.
What is the InChIKey of N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine?
The InChIKey is IXKYHBAHQFGMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O2S/c1-32-16-15-30-24(23(29-25(30)33(2)31)18-9-11-20(26)12-10-18)19-13-14-27-22(17-19)28-21-7-5-3-4-6-8-21/h9-14,17,21H,3-8,15-16H2,1-2H3,(H,27,28).
What are the key properties of N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine?
N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine has a molecular weight of 470.61 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[5-(4-fluorophenyl)-3-(2-methoxyethyl)-2-methylsulfinylimidazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 11691317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).