N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide

C24H30FN5O3S — CID 67412908

IUPACN-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCOc1ncc(F)cc1-c1cc(C(C)(C)C)cc2nc(N3CC[C@H](CNS(C)(=O)=O)C3)cnc12
InChIInChI=1S/C24H30FN5O3S/c1-24(2,3)16-8-18(19-10-17(25)12-27-23(19)33-4)22-20(9-16)29-21(13-26-22)30-7-6-15(14-30)11-28-34(5,31)32/h8-10,12-13,15,28H,6-7,11,14H2,1-5H3/t15-/m1/s1
InChIKeyNINGNCQCXJUKPY-OAHLLOKOSA-N
MW487.60 g/mol
LogP3.51
Rot. Bonds6

About N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide

N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide (PubChem CID 67412908) has the molecular formula C24H30FN5O3S and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
PubChem CID67412908
Molecular FormulaC24H30FN5O3S
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC NameN-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
SMILESCOc1ncc(F)cc1-c1cc(C(C)(C)C)cc2nc(N3CC[C@H](CNS(C)(=O)=O)C3)cnc12
InChIInChI=1S/C24H30FN5O3S/c1-24(2,3)16-8-18(19-10-17(25)12-27-23(19)33-4)22-20(9-16)29-21(13-26-22)30-7-6-15(14-30)11-28-34(5,31)32/h8-10,12-13,15,28H,6-7,11,14H2,1-5H3/t15-/m1/s1
InChIKeyNINGNCQCXJUKPY-OAHLLOKOSA-N
XLogP3.51
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-[7-tert-butyl-5-(3-fluoro-6-oxocyclohexa-1,3-dien-1-yl)quinoxalin-2-yl]piperidin-4-yl]methanesulfonamide
CID 58536774
N-[[(3S)-1-[6-tert-butyl-8-(2,4-dioxo-1-pyridinyl)-5-methoxyquinolin-3-yl]pyrrolidin-3-yl]methyl]methanesulfonamide
CID 58536716
N-[[(3S)-1-[4-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]methyl]methanesulfonamide
CID 97221826
N-[[1-[6-tert-butyl-5-methoxy-8-(6-oxocyclohexa-1,3-dien-1-yl)quinolin-3-yl]azetidin-3-yl]methyl]methanesulfonamide
CID 58536728
1-[1-(5-bromo-4-methoxypyrimidin-2-yl)pyrrolidin-3-yl]-N-methylmethanamine
CID 106998129
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-fluoro-4-methoxypyrimidin-2-amine
CID 131929255
N-[[(1S,5S,6R,7R)-3-(5-fluoro-4-methoxypyrimidin-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]methanesulfonamide
CID 155505283
N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-methoxypyrazin-2-amine
CID 125437374
methyl 2-[1-(5-bromo-6-fluoropyrazin-2-yl)pyrrolidin-3-yl]acetate
CID 142599995
N-[[1-[(6-fluoro-1,3-benzoxazol-2-yl)methyl]piperidin-4-yl]methyl]methanesulfonamide
CID 126797171
N-(5-tert-butyl-2-methoxy-3-pyridinyl)cyclopropanesulfonamide
CID 140963615
N-[[1-(3,5-difluoro-2-pyridinyl)piperidin-4-yl]methyl]propan-1-amine
CID 112676467

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide (CID 67412908) is N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide is COc1ncc(F)cc1-c1cc(C(C)(C)C)cc2nc(N3CC[C@H](CNS(C)(=O)=O)C3)cnc12.
What is the InChIKey of N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
The InChIKey is NINGNCQCXJUKPY-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H30FN5O3S/c1-24(2,3)16-8-18(19-10-17(25)12-27-23(19)33-4)22-20(9-16)29-21(13-26-22)30-7-6-15(14-30)11-28-34(5,31)32/h8-10,12-13,15,28H,6-7,11,14H2,1-5H3/t15-/m1/s1.
What are the key properties of N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide?
N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide has a molecular weight of 487.60 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[7-tert-butyl-5-(5-fluoro-2-methoxy-3-pyridinyl)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 67412908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).