2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid

C13H13F5N6O2 — CID 140943321

IUPAC2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid
SMILESCCNc1nc(Nc2cn(C(F)(F)C(=O)O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H13F5N6O2/c1-3-19-9-7(12(14,15)16)4-20-11(22-9)21-8-5-24(23-6(8)2)13(17,18)10(25)26/h4-5H,3H2,1-2H3,(H,25,26)(H2,19,20,21,22)
InChIKeyZZOGBCRQURTFEE-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.81
Rot. Bonds6

About 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid

2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid (PubChem CID 140943321) has the molecular formula C13H13F5N6O2 and a molecular weight of 380.28 g/mol. Its IUPAC name is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid
PubChem CID140943321
Molecular FormulaC13H13F5N6O2
Molecular Weight380.28 g/mol
Exact Mass380.10
IUPAC Name2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid
SMILESCCNc1nc(Nc2cn(C(F)(F)C(=O)O)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C13H13F5N6O2/c1-3-19-9-7(12(14,15)16)4-20-11(22-9)21-8-5-24(23-6(8)2)13(17,18)10(25)26/h4-5H,3H2,1-2H3,(H,25,26)(H2,19,20,21,22)
InChIKeyZZOGBCRQURTFEE-UHFFFAOYSA-N
XLogP2.81
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid with MolForge

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Related Compounds

Dnl-201
CID 69093374
2-Methyl-2-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69092949
3-[3-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67814206
2-Methyl-1-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propan-2-ol
CID 67817055
3-[5-Methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 67818467
2-N-(1-ethyl-3-methylpyrazol-4-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67988921
2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-propan-2-ylpropanamide
CID 69081779
2-N-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69081998
N-ethyl-2-methyl-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 69083959
2-N-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69085771
4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093006
2,2-Dimethyl-3-[5-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanenitrile
CID 69093123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid (CID 140943321) is 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid is CCNc1nc(Nc2cn(C(F)(F)C(=O)O)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid?
The InChIKey is ZZOGBCRQURTFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F5N6O2/c1-3-19-9-7(12(14,15)16)4-20-11(22-9)21-8-5-24(23-6(8)2)13(17,18)10(25)26/h4-5H,3H2,1-2H3,(H,25,26)(H2,19,20,21,22).
What are the key properties of 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid?
2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid has a molecular weight of 380.28 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 140943321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).