N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide

C21H26F2N6O4S — CID 67461688

IUPACN-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)c(CNS(C)(=O)=O)cc2F)[nH]n1
InChIInChI=1S/C21H26F2N6O4S/c1-12(2)33-19-9-18(28-29-19)26-21-16(23)8-14(10-24-34(3,31)32)20(27-21)25-17(11-30)13-4-6-15(22)7-5-13/h4-9,12,17,24,30H,10-11H2,1-3H3,(H3,25,26,27,28,29)/t17-/m0/s1
InChIKeyQHQSDYXOFKLJDB-KRWDZBQOSA-N
MW496.54 g/mol
LogP2.81
Rot. Bonds11

About N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide

N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide (PubChem CID 67461688) has the molecular formula C21H26F2N6O4S and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
PubChem CID67461688
Molecular FormulaC21H26F2N6O4S
Molecular Weight496.54 g/mol
Exact Mass496.17
IUPAC NameN-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
SMILESCC(C)Oc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)c(CNS(C)(=O)=O)cc2F)[nH]n1
InChIInChI=1S/C21H26F2N6O4S/c1-12(2)33-19-9-18(28-29-19)26-21-16(23)8-14(10-24-34(3,31)32)20(27-21)25-17(11-30)13-4-6-15(22)7-5-13/h4-9,12,17,24,30H,10-11H2,1-3H3,(H3,25,26,27,28,29)/t17-/m0/s1
InChIKeyQHQSDYXOFKLJDB-KRWDZBQOSA-N
XLogP2.81
TPSA141.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 52.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
CID 67460428
N-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-fluoro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-pyridinyl]methyl]methanesulfonamide
CID 69285772
2-[[5-chloro-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]pyrimidin-4-yl]amino]propane-1,3-diol
CID 11978342
(2R)-2-[[5-chloro-4-[(3-ethoxy-1H-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]-2-(4-fluorophenyl)ethanol
CID 68898915
(2R)-2-[[3-amino-5-chloro-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol
CID 67455180
3-fluoro-6-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-2-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyridine-2,6-diamine
CID 175767533
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-nitro-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 69150423
5-fluoro-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-2-[[(1S)-1-pyridin-2-ylethyl]amino]pyridine-3-carbonitrile
CID 24779787
5-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 66623875
2,5-dichloro-4-N-(dimethylsulfamoyl)-4-N-methyl-6-N-(3-propan-2-yloxy-1H-pyrazol-5-yl)pyrimidine-4,6-diamine
CID 87079507
(2R)-2-[[3-amino-5-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol
CID 67456086
2-[[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloro-3-nitro-2-pyridinyl]amino]-2-(4-fluorophenyl)ethanol
CID 77295150

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide (CID 67461688) is N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide is CC(C)Oc1cc(Nc2nc(N[C@@H](CO)c3ccc(F)cc3)c(CNS(C)(=O)=O)cc2F)[nH]n1.
What is the InChIKey of N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide?
The InChIKey is QHQSDYXOFKLJDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26F2N6O4S/c1-12(2)33-19-9-18(28-29-19)26-21-16(23)8-14(10-24-34(3,31)32)20(27-21)25-17(11-30)13-4-6-15(22)7-5-13/h4-9,12,17,24,30H,10-11H2,1-3H3,(H3,25,26,27,28,29)/t17-/m0/s1.
What are the key properties of N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide?
N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide has a molecular weight of 496.54 g/mol, XLogP of 2.81, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide is sourced from PubChem (CID 67461688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).