N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide

C35H34F2N4O2S — CID 123833384

IUPACN-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)CC1CC1c1nc2ccccc2c(-c2ccc(F)cc2)c1C
InChIInChI=1S/C35H34F2N4O2S/c1-20(32-22(3)33(24-12-16-27(37)17-13-24)40-35(39-32)41(4)44(5,42)43)18-25-19-29(25)34-21(2)31(23-10-14-26(36)15-11-23)28-8-6-7-9-30(28)38-34/h6-17,20,25,29H,18-19H2,1-5H3
InChIKeyJHXJSJBRNISISE-UHFFFAOYSA-N
MW612.75 g/mol
LogP7.95
Rot. Bonds8

About N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 123833384) has the molecular formula C35H34F2N4O2S and a molecular weight of 612.75 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID123833384
Molecular FormulaC35H34F2N4O2S
Molecular Weight612.75 g/mol
Exact Mass612.24
IUPAC NameN-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)CC1CC1c1nc2ccccc2c(-c2ccc(F)cc2)c1C
InChIInChI=1S/C35H34F2N4O2S/c1-20(32-22(3)33(24-12-16-27(37)17-13-24)40-35(39-32)41(4)44(5,42)43)18-25-19-29(25)34-21(2)31(23-10-14-26(36)15-11-23)28-8-6-7-9-30(28)38-34/h6-17,20,25,29H,18-19H2,1-5H3
InChIKeyJHXJSJBRNISISE-UHFFFAOYSA-N
XLogP7.95
TPSA76.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.75
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 123833384) is N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide is Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)CC1CC1c1nc2ccccc2c(-c2ccc(F)cc2)c1C.
What is the InChIKey of N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is JHXJSJBRNISISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N4O2S/c1-20(32-22(3)33(24-12-16-27(37)17-13-24)40-35(39-32)41(4)44(5,42)43)18-25-19-29(25)34-21(2)31(23-10-14-26(36)15-11-23)28-8-6-7-9-30(28)38-34/h6-17,20,25,29H,18-19H2,1-5H3.
What are the key properties of N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 612.75 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123833384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).