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

C21H17F4N7O3 — CID 90446017

IUPAC3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
SMILESNC(=O)C(O)(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(F)(F)F
InChIInChI=1S/C21H17F4N7O3/c22-13-4-2-1-3-12(13)10-32-16(14-6-8-35-31-14)9-15(30-32)18-27-7-5-17(29-18)28-11-20(34,19(26)33)21(23,24)25/h1-9,34H,10-11H2,(H2,26,33)(H,27,28,29)
InChIKeyGCRZAWXKQOMJNM-UHFFFAOYSA-N
MW491.41 g/mol
LogP2.37
Rot. Bonds8

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

3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide (PubChem CID 90446017) has the molecular formula C21H17F4N7O3 and a molecular weight of 491.41 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
PubChem CID90446017
Molecular FormulaC21H17F4N7O3
Molecular Weight491.41 g/mol
Exact Mass491.13
IUPAC Name3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide
SMILESNC(=O)C(O)(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(F)(F)F
InChIInChI=1S/C21H17F4N7O3/c22-13-4-2-1-3-12(13)10-32-16(14-6-8-35-31-14)9-15(30-32)18-27-7-5-17(29-18)28-11-20(34,19(26)33)21(23,24)25/h1-9,34H,10-11H2,(H2,26,33)(H,27,28,29)
InChIKeyGCRZAWXKQOMJNM-UHFFFAOYSA-N
XLogP2.37
TPSA144.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?
The IUPAC name of 3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide (CID 90446017) is 3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide is NC(=O)C(O)(CNc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?
The InChIKey is GCRZAWXKQOMJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N7O3/c22-13-4-2-1-3-12(13)10-32-16(14-6-8-35-31-14)9-15(30-32)18-27-7-5-17(29-18)28-11-20(34,19(26)33)21(23,24)25/h1-9,34H,10-11H2,(H2,26,33)(H,27,28,29).
What are the key properties of 3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide?
3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide has a molecular weight of 491.41 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]methyl]-2-hydroxypropanamide is sourced from PubChem (CID 90446017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).