3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol

C18H19F2N5O3 — CID 118150194

IUPAC3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESCOc1cc(-c2ncc(F)c(NCC(O)CO)n2)nn1Cc1ccccc1F
InChIInChI=1S/C18H19F2N5O3/c1-28-16-6-15(24-25(16)9-11-4-2-3-5-13(11)19)18-22-8-14(20)17(23-18)21-7-12(27)10-26/h2-6,8,12,26-27H,7,9-10H2,1H3,(H,21,22,23)
InChIKeyHWQSJONJLVLCGP-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.44
Rot. Bonds8

About 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol

3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol (PubChem CID 118150194) has the molecular formula C18H19F2N5O3 and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
PubChem CID118150194
Molecular FormulaC18H19F2N5O3
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol
SMILESCOc1cc(-c2ncc(F)c(NCC(O)CO)n2)nn1Cc1ccccc1F
InChIInChI=1S/C18H19F2N5O3/c1-28-16-6-15(24-25(16)9-11-4-2-3-5-13(11)19)18-22-8-14(20)17(23-18)21-7-12(27)10-26/h2-6,8,12,26-27H,7,9-10H2,1H3,(H,21,22,23)
InChIKeyHWQSJONJLVLCGP-UHFFFAOYSA-N
XLogP1.44
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol (CID 118150194) is 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol is COc1cc(-c2ncc(F)c(NCC(O)CO)n2)nn1Cc1ccccc1F.
What is the InChIKey of 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol?
The InChIKey is HWQSJONJLVLCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O3/c1-28-16-6-15(24-25(16)9-11-4-2-3-5-13(11)19)18-22-8-14(20)17(23-18)21-7-12(27)10-26/h2-6,8,12,26-27H,7,9-10H2,1H3,(H,21,22,23).
What are the key properties of 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol?
3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol has a molecular weight of 391.38 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]propane-1,2-diol is sourced from PubChem (CID 118150194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).