N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide

C20H16F2N6O3S — CID 86267524

IUPACN-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C1CC1
InChIInChI=1S/C20H16F2N6O3S/c21-14-4-2-1-3-12(14)11-28-18(16-7-8-31-26-16)9-17(25-28)20-23-10-15(22)19(24-20)27-32(29,30)13-5-6-13/h1-4,7-10,13H,5-6,11H2,(H,23,24,27)
InChIKeyQXCMRSBODNFVTI-UHFFFAOYSA-N
MW458.45 g/mol
LogP3.23
Rot. Bonds7

About N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide

N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide (PubChem CID 86267524) has the molecular formula C20H16F2N6O3S and a molecular weight of 458.45 g/mol. Its IUPAC name is N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide
PubChem CID86267524
Molecular FormulaC20H16F2N6O3S
Molecular Weight458.45 g/mol
Exact Mass458.10
IUPAC NameN-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide
SMILESO=S(=O)(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C1CC1
InChIInChI=1S/C20H16F2N6O3S/c21-14-4-2-1-3-12(14)11-28-18(16-7-8-31-26-16)9-17(25-28)20-23-10-15(22)19(24-20)27-32(29,30)13-5-6-13/h1-4,7-10,13H,5-6,11H2,(H,23,24,27)
InChIKeyQXCMRSBODNFVTI-UHFFFAOYSA-N
XLogP3.23
TPSA115.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3,3,3-trifluoro-N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]propane-1-sulfonamide
CID 90446497
(2S)-2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclopentan-1-one
CID 161350978
3-[3-[5-fluoro-4-(4-methylsulfonylpiperidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 90446134
N-[1-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-methylamino]-3-methylbutan-2-yl]cyclopropanesulfonamide
CID 123277885
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-N-(4-methyloxan-4-yl)pyrimidin-4-amine
CID 90446389
N-cyclopropylsulfonyl-1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]piperidine-2-carboxamide
CID 90446290
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 90445932
(1S,2S,3R,4R)-3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 90445997
1-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]pyrrolidine-3-sulfonamide
CID 90445895
N-[3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxypropyl]methanesulfonamide
CID 90445835
2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]acetic acid;2-methylpropane
CID 144707756
butane;2-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]ethanol
CID 145046999

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide?
The IUPAC name of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide (CID 86267524) is N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide.
What is the SMILES notation for N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide?
The canonical SMILES for N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide is O=S(=O)(Nc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C1CC1.
What is the InChIKey of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide?
The InChIKey is QXCMRSBODNFVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O3S/c21-14-4-2-1-3-12(14)11-28-18(16-7-8-31-26-16)9-17(25-28)20-23-10-15(22)19(24-20)27-32(29,30)13-5-6-13/h1-4,7-10,13H,5-6,11H2,(H,23,24,27).
What are the key properties of N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide?
N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide has a molecular weight of 458.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]cyclopropanesulfonamide is sourced from PubChem (CID 86267524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).