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

C19H17F5N6O3 — CID 118150757

IUPAC3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
SMILESCOc1cc(-c2ncc(F)c(NCC(O)(C(N)=O)C(F)(F)F)n2)nn1Cc1ccccc1F
InChIInChI=1S/C19H17F5N6O3/c1-33-14-6-13(29-30(14)8-10-4-2-3-5-11(10)20)16-26-7-12(21)15(28-16)27-9-18(32,17(25)31)19(22,23)24/h2-7,32H,8-9H2,1H3,(H2,25,31)(H,26,27,28)
InChIKeyNSMLOCUUDZEAPI-UHFFFAOYSA-N
MW472.37 g/mol
LogP1.87
Rot. Bonds8

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

3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide (PubChem CID 118150757) has the molecular formula C19H17F5N6O3 and a molecular weight of 472.37 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
PubChem CID118150757
Molecular FormulaC19H17F5N6O3
Molecular Weight472.37 g/mol
Exact Mass472.13
IUPAC Name3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
SMILESCOc1cc(-c2ncc(F)c(NCC(O)(C(N)=O)C(F)(F)F)n2)nn1Cc1ccccc1F
InChIInChI=1S/C19H17F5N6O3/c1-33-14-6-13(29-30(14)8-10-4-2-3-5-11(10)20)16-26-7-12(21)15(28-16)27-9-18(32,17(25)31)19(22,23)24/h2-7,32H,8-9H2,1H3,(H2,25,31)(H,26,27,28)
InChIKeyNSMLOCUUDZEAPI-UHFFFAOYSA-N
XLogP1.87
TPSA128.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?
The IUPAC name of 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide (CID 118150757) is 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide is COc1cc(-c2ncc(F)c(NCC(O)(C(N)=O)C(F)(F)F)n2)nn1Cc1ccccc1F.
What is the InChIKey of 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?
The InChIKey is NSMLOCUUDZEAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N6O3/c1-33-14-6-13(29-30(14)8-10-4-2-3-5-11(10)20)16-26-7-12(21)15(28-16)27-9-18(32,17(25)31)19(22,23)24/h2-7,32H,8-9H2,1H3,(H2,25,31)(H,26,27,28).
What are the key properties of 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?
3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide has a molecular weight of 472.37 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-methoxypyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 118150757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).