N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

C23H30F4N6O3 — CID 166470610

IUPACN-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)CNC(=O)c2ccnn2C(C)C)cc1CN(C)C
InChIInChI=1S/C23H30F4N6O3/c1-13(2)33-19(6-7-30-33)22(36)28-10-20(34)31-18-8-15(11-32(4)5)16(9-17(18)24)14(3)21(35)29-12-23(25,26)27/h6-9,13-14H,10-12H2,1-5H3,(H,28,36)(H,29,35)(H,31,34)
InChIKeyGEPYYRWULKTJAT-UHFFFAOYSA-N
MW514.52 g/mol
LogP2.82
Rot. Bonds10

About N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide

N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (PubChem CID 166470610) has the molecular formula C23H30F4N6O3 and a molecular weight of 514.52 g/mol. Its IUPAC name is N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
PubChem CID166470610
Molecular FormulaC23H30F4N6O3
Molecular Weight514.52 g/mol
Exact Mass514.23
IUPAC NameN-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)CNC(=O)c2ccnn2C(C)C)cc1CN(C)C
InChIInChI=1S/C23H30F4N6O3/c1-13(2)33-19(6-7-30-33)22(36)28-10-20(34)31-18-8-15(11-32(4)5)16(9-17(18)24)14(3)21(35)29-12-23(25,26)27/h6-9,13-14H,10-12H2,1-5H3,(H,28,36)(H,29,35)(H,31,34)
InChIKeyGEPYYRWULKTJAT-UHFFFAOYSA-N
XLogP2.82
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide (CID 166470610) is N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is CC(C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)CNC(=O)c2ccnn2C(C)C)cc1CN(C)C.
What is the InChIKey of N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is GEPYYRWULKTJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N6O3/c1-13(2)33-19(6-7-30-33)22(36)28-10-20(34)31-18-8-15(11-32(4)5)16(9-17(18)24)14(3)21(35)29-12-23(25,26)27/h6-9,13-14H,10-12H2,1-5H3,(H,28,36)(H,29,35)(H,31,34).
What are the key properties of N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide?
N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 514.52 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(dimethylamino)methyl]-2-fluoro-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-2-oxoethyl]-2-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 166470610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).