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

C21H21F2N7O4S — CID 90445835

IUPACN-[3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxypropyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H21F2N7O4S/c1-35(32,33)26-10-14(31)9-24-20-16(23)11-25-21(27-20)18-8-19(17-6-7-34-29-17)30(28-18)12-13-4-2-3-5-15(13)22/h2-8,11,14,26,31H,9-10,12H2,1H3,(H,24,25,27)
InChIKeyAJVQECBTUNWZTC-UHFFFAOYSA-N
MW505.51 g/mol
LogP1.64
Rot. Bonds10

About 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

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 (PubChem CID 90445835) has the molecular formula C21H21F2N7O4S and a molecular weight of 505.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxypropyl]methanesulfonamide
PubChem CID90445835
Molecular FormulaC21H21F2N7O4S
Molecular Weight505.51 g/mol
Exact Mass505.13
IUPAC NameN-[3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-2-hydroxypropyl]methanesulfonamide
SMILESCS(=O)(=O)NCC(O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
InChIInChI=1S/C21H21F2N7O4S/c1-35(32,33)26-10-14(31)9-24-20-16(23)11-25-21(27-20)18-8-19(17-6-7-34-29-17)30(28-18)12-13-4-2-3-5-15(13)22/h2-8,11,14,26,31H,9-10,12H2,1H3,(H,24,25,27)
InChIKeyAJVQECBTUNWZTC-UHFFFAOYSA-N
XLogP1.64
TPSA148.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)NCC(O)CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.
What is the InChIKey of 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?
The InChIKey is AJVQECBTUNWZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O4S/c1-35(32,33)26-10-14(31)9-24-20-16(23)11-25-21(27-20)18-8-19(17-6-7-34-29-17)30(28-18)12-13-4-2-3-5-15(13)22/h2-8,11,14,26,31H,9-10,12H2,1H3,(H,24,25,27).
What are the key properties of 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?
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 has a molecular weight of 505.51 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90445835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).