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

C21H26F2N6O3S — CID 67460428

IUPACN-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
SMILESCC(C)Oc1cc(Nc2nc(NC(C)c3ccc(F)cc3)c(CNS(C)(=O)=O)cc2F)[nH]n1
InChIInChI=1S/C21H26F2N6O3S/c1-12(2)32-19-10-18(28-29-19)26-21-17(23)9-15(11-24-33(4,30)31)20(27-21)25-13(3)14-5-7-16(22)8-6-14/h5-10,12-13,24H,11H2,1-4H3,(H3,25,26,27,28,29)
InChIKeyAZFCVHBVEDFTSO-UHFFFAOYSA-N
MW480.54 g/mol
LogP3.84
Rot. Bonds10

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

N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide (PubChem CID 67460428) has the molecular formula C21H26F2N6O3S and a molecular weight of 480.54 g/mol. Its IUPAC name is N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
PubChem CID67460428
Molecular FormulaC21H26F2N6O3S
Molecular Weight480.54 g/mol
Exact Mass480.18
IUPAC NameN-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide
SMILESCC(C)Oc1cc(Nc2nc(NC(C)c3ccc(F)cc3)c(CNS(C)(=O)=O)cc2F)[nH]n1
InChIInChI=1S/C21H26F2N6O3S/c1-12(2)32-19-10-18(28-29-19)26-21-17(23)9-15(11-24-33(4,30)31)20(27-21)25-13(3)14-5-7-16(22)8-6-14/h5-10,12-13,24H,11H2,1-4H3,(H3,25,26,27,28,29)
InChIKeyAZFCVHBVEDFTSO-UHFFFAOYSA-N
XLogP3.84
TPSA121.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide (CID 67460428) is N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide is CC(C)Oc1cc(Nc2nc(NC(C)c3ccc(F)cc3)c(CNS(C)(=O)=O)cc2F)[nH]n1.
What is the InChIKey of N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide?
The InChIKey is AZFCVHBVEDFTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N6O3S/c1-12(2)32-19-10-18(28-29-19)26-21-17(23)9-15(11-24-33(4,30)31)20(27-21)25-13(3)14-5-7-16(22)8-6-14/h5-10,12-13,24H,11H2,1-4H3,(H3,25,26,27,28,29).
What are the key properties of N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide?
N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide has a molecular weight of 480.54 g/mol, XLogP of 3.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[1-(4-fluorophenyl)ethylamino]-6-[(3-propan-2-yloxy-1H-pyrazol-5-yl)amino]-3-pyridinyl]methyl]methanesulfonamide is sourced from PubChem (CID 67460428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).