N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide

C27H24F4N4O2S — CID 140837174

IUPACN-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C27H24F4N4O2S/c1-38(36,37)34-26-21(12-19(30)13-24(26)31)15-2-3-25-22(10-15)27(35-6-4-20(32)5-7-35)23(14-33-25)16-8-17(28)11-18(29)9-16/h2-3,8-14,20,34H,4-7,32H2,1H3
InChIKeyUUZYFFIQVIOYKZ-UHFFFAOYSA-N
MW544.57 g/mol
LogP5.42
Rot. Bonds5

About N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide

N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide (PubChem CID 140837174) has the molecular formula C27H24F4N4O2S and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide
PubChem CID140837174
Molecular FormulaC27H24F4N4O2S
Molecular Weight544.57 g/mol
Exact Mass544.16
IUPAC NameN-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1
InChIInChI=1S/C27H24F4N4O2S/c1-38(36,37)34-26-21(12-19(30)13-24(26)31)15-2-3-25-22(10-15)27(35-6-4-20(32)5-7-35)23(14-33-25)16-8-17(28)11-18(29)9-16/h2-3,8-14,20,34H,4-7,32H2,1H3
InChIKeyUUZYFFIQVIOYKZ-UHFFFAOYSA-N
XLogP5.42
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide (CID 140837174) is N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide is CS(=O)(=O)Nc1c(F)cc(F)cc1-c1ccc2ncc(-c3cc(F)cc(F)c3)c(N3CCC(N)CC3)c2c1.
What is the InChIKey of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide?
The InChIKey is UUZYFFIQVIOYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O2S/c1-38(36,37)34-26-21(12-19(30)13-24(26)31)15-2-3-25-22(10-15)27(35-6-4-20(32)5-7-35)23(14-33-25)16-8-17(28)11-18(29)9-16/h2-3,8-14,20,34H,4-7,32H2,1H3.
What are the key properties of N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide?
N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide has a molecular weight of 544.57 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]-4,6-difluorophenyl]methanesulfonamide is sourced from PubChem (CID 140837174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).