N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide

C18H18F2N4O3S — CID 21091126

IUPACN-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CNS(C)(=O)=O)cc2)cn1
InChIInChI=1S/C18H18F2N4O3S/c1-27-17-8-7-14(11-21-17)24-16(9-15(23-24)18(19)20)13-5-3-12(4-6-13)10-22-28(2,25)26/h3-9,11,18,22H,10H2,1-2H3
InChIKeyMWTVQWLTKLRBPW-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.93
Rot. Bonds7

About N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide

N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide (PubChem CID 21091126) has the molecular formula C18H18F2N4O3S and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide
PubChem CID21091126
Molecular FormulaC18H18F2N4O3S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC NameN-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(CNS(C)(=O)=O)cc2)cn1
InChIInChI=1S/C18H18F2N4O3S/c1-27-17-8-7-14(11-21-17)24-16(9-15(23-24)18(19)20)13-5-3-12(4-6-13)10-22-28(2,25)26/h3-9,11,18,22H,10H2,1-2H3
InChIKeyMWTVQWLTKLRBPW-UHFFFAOYSA-N
XLogP2.93
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide (CID 21091126) is N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide is COc1ccc(-n2nc(C(F)F)cc2-c2ccc(CNS(C)(=O)=O)cc2)cn1.
What is the InChIKey of N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is MWTVQWLTKLRBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3S/c1-27-17-8-7-14(11-21-17)24-16(9-15(23-24)18(19)20)13-5-3-12(4-6-13)10-22-28(2,25)26/h3-9,11,18,22H,10H2,1-2H3.
What are the key properties of N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide?
N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 408.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(difluoromethyl)-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 21091126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).