N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide

C15H18F5N7O — CID 140943518

IUPACN-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide
SMILESCCNC(=O)C(F)(F)n1cc(Nc2ncc(C(F)(F)F)c(NCC)n2)c(C)n1
InChIInChI=1S/C15H18F5N7O/c1-4-21-11-9(14(16,17)18)6-23-13(25-11)24-10-7-27(26-8(10)3)15(19,20)12(28)22-5-2/h6-7H,4-5H2,1-3H3,(H,22,28)(H2,21,23,24,25)
InChIKeyYORGZTLUEGFWDW-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.86
Rot. Bonds7

About N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide

N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide (PubChem CID 140943518) has the molecular formula C15H18F5N7O and a molecular weight of 407.35 g/mol. Its IUPAC name is N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide
PubChem CID140943518
Molecular FormulaC15H18F5N7O
Molecular Weight407.35 g/mol
Exact Mass407.15
IUPAC NameN-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide
SMILESCCNC(=O)C(F)(F)n1cc(Nc2ncc(C(F)(F)F)c(NCC)n2)c(C)n1
InChIInChI=1S/C15H18F5N7O/c1-4-21-11-9(14(16,17)18)6-23-13(25-11)24-10-7-27(26-8(10)3)15(19,20)12(28)22-5-2/h6-7H,4-5H2,1-3H3,(H,22,28)(H2,21,23,24,25)
InChIKeyYORGZTLUEGFWDW-UHFFFAOYSA-N
XLogP2.86
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
The IUPAC name of N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide (CID 140943518) is N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide.
What is the SMILES notation for N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
The canonical SMILES for N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide is CCNC(=O)C(F)(F)n1cc(Nc2ncc(C(F)(F)F)c(NCC)n2)c(C)n1.
What is the InChIKey of N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
The InChIKey is YORGZTLUEGFWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F5N7O/c1-4-21-11-9(14(16,17)18)6-23-13(25-11)24-10-7-27(26-8(10)3)15(19,20)12(28)22-5-2/h6-7H,4-5H2,1-3H3,(H,22,28)(H2,21,23,24,25).
What are the key properties of N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide?
N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide has a molecular weight of 407.35 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetamide is sourced from PubChem (CID 140943518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).