2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide

C18H17F4N7O — CID 165112298

IUPAC2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3cc(F)cc(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C18H17F4N7O/c1-2-29-9-13(7-26-29)27-17-25-8-14(15(23)30)16(28-17)24-6-10-3-11(18(20,21)22)5-12(19)4-10/h3-5,7-9H,2,6H2,1H3,(H2,23,30)(H2,24,25,27,28)
InChIKeyYKXDOZMKVNTJDC-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.31
Rot. Bonds7

About 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide

2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide (PubChem CID 165112298) has the molecular formula C18H17F4N7O and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide
PubChem CID165112298
Molecular FormulaC18H17F4N7O
Molecular Weight423.37 g/mol
Exact Mass423.14
IUPAC Name2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3cc(F)cc(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C18H17F4N7O/c1-2-29-9-13(7-26-29)27-17-25-8-14(15(23)30)16(28-17)24-6-10-3-11(18(20,21)22)5-12(19)4-10/h3-5,7-9H,2,6H2,1H3,(H2,23,30)(H2,24,25,27,28)
InChIKeyYKXDOZMKVNTJDC-UHFFFAOYSA-N
XLogP3.31
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide (CID 165112298) is 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCc3cc(F)cc(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
The InChIKey is YKXDOZMKVNTJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N7O/c1-2-29-9-13(7-26-29)27-17-25-8-14(15(23)30)16(28-17)24-6-10-3-11(18(20,21)22)5-12(19)4-10/h3-5,7-9H,2,6H2,1H3,(H2,23,30)(H2,24,25,27,28).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide?
2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide has a molecular weight of 423.37 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)amino]-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).