3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

C12H12F4N6O — CID 25155886

IUPAC3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCNc1nc(-c2cn[nH]c2)ncc1F)NCC(F)(F)F
InChIInChI=1S/C12H12F4N6O/c13-8-5-18-10(7-3-20-21-4-7)22-11(8)17-2-1-9(23)19-6-12(14,15)16/h3-5H,1-2,6H2,(H,19,23)(H,20,21)(H,17,18,22)
InChIKeyAWENOIWBIDSJJC-UHFFFAOYSA-N
MW332.26 g/mol
LogP1.49
Rot. Bonds6

About 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide

3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 25155886) has the molecular formula C12H12F4N6O and a molecular weight of 332.26 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID25155886
Molecular FormulaC12H12F4N6O
Molecular Weight332.26 g/mol
Exact Mass332.10
IUPAC Name3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESO=C(CCNc1nc(-c2cn[nH]c2)ncc1F)NCC(F)(F)F
InChIInChI=1S/C12H12F4N6O/c13-8-5-18-10(7-3-20-21-4-7)22-11(8)17-2-1-9(23)19-6-12(14,15)16/h3-5H,1-2,6H2,(H,19,23)(H,20,21)(H,17,18,22)
InChIKeyAWENOIWBIDSJJC-UHFFFAOYSA-N
XLogP1.49
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 25155886) is 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is O=C(CCNc1nc(-c2cn[nH]c2)ncc1F)NCC(F)(F)F.
What is the InChIKey of 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is AWENOIWBIDSJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N6O/c13-8-5-18-10(7-3-20-21-4-7)22-11(8)17-2-1-9(23)19-6-12(14,15)16/h3-5H,1-2,6H2,(H,19,23)(H,20,21)(H,17,18,22).
What are the key properties of 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide?
3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 332.26 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-2-(1H-pyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 25155886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).