N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide

C26H27FN6O3S — CID 176688384

IUPACN-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)c2ccccc2c1Oc1nccnc1-c1ccnc(NC2CNCC(F)C2)c1
InChIInChI=1S/C26H27FN6O3S/c1-16-11-22(33-37(2,34)35)20-5-3-4-6-21(20)25(16)36-26-24(30-9-10-31-26)17-7-8-29-23(12-17)32-19-13-18(27)14-28-15-19/h3-12,18-19,28,33H,13-15H2,1-2H3,(H,29,32)
InChIKeyDELJRSXENBOIHO-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.28
Rot. Bonds7

About N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide

N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide (PubChem CID 176688384) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide
PubChem CID176688384
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC NameN-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)c2ccccc2c1Oc1nccnc1-c1ccnc(NC2CNCC(F)C2)c1
InChIInChI=1S/C26H27FN6O3S/c1-16-11-22(33-37(2,34)35)20-5-3-4-6-21(20)25(16)36-26-24(30-9-10-31-26)17-7-8-29-23(12-17)32-19-13-18(27)14-28-15-19/h3-12,18-19,28,33H,13-15H2,1-2H3,(H,29,32)
InChIKeyDELJRSXENBOIHO-UHFFFAOYSA-N
XLogP4.28
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-N-[3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]propane-2-sulfonamide
CID 176688289
3,3,3-trifluoro-N-[2-fluoro-4-[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]propane-1-sulfonamide
CID 176688314
N-[2-fluoro-3-methyl-4-[3-[2-[[(3S)-piperidin-3-yl]amino]-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]-2-methylcyclopropane-1-sulfonamide
CID 176688312
N-[4-[[3-[2-[(5-fluoropiperidin-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide
CID 163302468
N-[2-fluoro-3-methyl-4-[3-[2-(piperidin-3-ylamino)-4-pyridinyl]pyrazin-2-yl]oxynaphthalen-1-yl]cyclopropanesulfonamide
CID 176688316
N-[5-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]propane-1-sulfonamide
CID 135327669
N-[4-[[3-[2-[(3-fluorocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclobutane-1-sulfonamide;N-[4-[[3-[2-[(3-fluorocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide
CID 165064164
tert-butyl (3S,5S)-3-[[4-[2-(4-amino-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate;tert-butyl (3S,5S)-3-fluoro-5-[[4-[2-[2-methyl-4-[(1-methylcyclopropyl)sulfonylamino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate;N-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-1-methylcyclopropane-1-sulfonamide;1-methylcyclopropane-1-sulfonyl chloride
CID 164984381
1,1,1-trifluoro-3-[[3-methyl-4-[[3-[2-[[(3S,5R)-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]amino]propan-2-ol
CID 135327608
N-[3-methyl-4-[[3-[2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]naphthalen-1-yl]-1-phenylmethanesulfonamide
CID 135327877
N-[2-fluoro-5-[[3-[2-[[(3R,5R)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-6-methylnaphthalen-1-yl]-1-(2-methyl-1,3-thiazol-4-yl)methanesulfonamide;hydrochloride
CID 135326947
4-[4-[5-(benzylsulfonylmethyl)-6-fluoro-2-methylnaphthalen-1-yl]oxypyrimidin-5-yl]-N-[(3S,5S)-5-fluoropiperidin-3-yl]pyrimidin-2-amine
CID 163976154

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide?
The IUPAC name of N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide (CID 176688384) is N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide is Cc1cc(NS(C)(=O)=O)c2ccccc2c1Oc1nccnc1-c1ccnc(NC2CNCC(F)C2)c1.
What is the InChIKey of N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide?
The InChIKey is DELJRSXENBOIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-16-11-22(33-37(2,34)35)20-5-3-4-6-21(20)25(16)36-26-24(30-9-10-31-26)17-7-8-29-23(12-17)32-19-13-18(27)14-28-15-19/h3-12,18-19,28,33H,13-15H2,1-2H3,(H,29,32).
What are the key properties of N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide?
N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide has a molecular weight of 522.61 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[2-[(5-fluoropiperidin-3-yl)amino]-4-pyridinyl]pyrazin-2-yl]oxy-3-methylnaphthalen-1-yl]methanesulfonamide is sourced from PubChem (CID 176688384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).