N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

C14H16F5N7O — CID 140943527

IUPACN-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCCNC(=O)C(F)(F)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIInChI=1S/C14H16F5N7O/c1-4-21-11(27)14(18,19)26-6-9(7(2)25-26)23-12-22-5-8(13(15,16)17)10(20-3)24-12/h5-6H,4H2,1-3H3,(H,21,27)(H2,20,22,23,24)
InChIKeyQMNMHLNPAFMORD-UHFFFAOYSA-N
MW393.32 g/mol
LogP2.47
Rot. Bonds6

About N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide

N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (PubChem CID 140943527) has the molecular formula C14H16F5N7O and a molecular weight of 393.32 g/mol. Its IUPAC name is N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
PubChem CID140943527
Molecular FormulaC14H16F5N7O
Molecular Weight393.32 g/mol
Exact Mass393.13
IUPAC NameN-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide
SMILESCCNC(=O)C(F)(F)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1
InChIInChI=1S/C14H16F5N7O/c1-4-21-11(27)14(18,19)26-6-9(7(2)25-26)23-12-22-5-8(13(15,16)17)10(20-3)24-12/h5-6H,4H2,1-3H3,(H,21,27)(H2,20,22,23,24)
InChIKeyQMNMHLNPAFMORD-UHFFFAOYSA-N
XLogP2.47
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The IUPAC name of N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide (CID 140943527) is N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The canonical SMILES for N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is CCNC(=O)C(F)(F)n1cc(Nc2ncc(C(F)(F)F)c(NC)n2)c(C)n1.
What is the InChIKey of N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
The InChIKey is QMNMHLNPAFMORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N7O/c1-4-21-11(27)14(18,19)26-6-9(7(2)25-26)23-12-22-5-8(13(15,16)17)10(20-3)24-12/h5-6H,4H2,1-3H3,(H,21,27)(H2,20,22,23,24).
What are the key properties of N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide?
N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide has a molecular weight of 393.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-difluoro-2-[3-methyl-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetamide is sourced from PubChem (CID 140943527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).