2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine

C23H25F3N4 — CID 143803183

IUPAC2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine
SMILESC=C(C)N1N=C(c2cc(F)ccc2F)CC12c1cc(C)cc(F)c1NCC2CCN
InChIInChI=1S/C23H25F3N4/c1-13(2)30-23(11-21(29-30)17-10-16(24)4-5-19(17)25)15(6-7-27)12-28-22-18(23)8-14(3)9-20(22)26/h4-5,8-10,15,28H,1,6-7,11-12,27H2,2-3H3
InChIKeyRDCUVMCJMFVLBJ-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.64
Rot. Bonds4

About 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine

2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine (PubChem CID 143803183) has the molecular formula C23H25F3N4 and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine.

Molecular Properties

Compound Name2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine
PubChem CID143803183
Molecular FormulaC23H25F3N4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine
SMILESC=C(C)N1N=C(c2cc(F)ccc2F)CC12c1cc(C)cc(F)c1NCC2CCN
InChIInChI=1S/C23H25F3N4/c1-13(2)30-23(11-21(29-30)17-10-16(24)4-5-19(17)25)15(6-7-27)12-28-22-18(23)8-14(3)9-20(22)26/h4-5,8-10,15,28H,1,6-7,11-12,27H2,2-3H3
InChIKeyRDCUVMCJMFVLBJ-UHFFFAOYSA-N
XLogP4.64
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine?
The IUPAC name of 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine (CID 143803183) is 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine.
What is the SMILES notation for 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine?
The canonical SMILES for 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine is C=C(C)N1N=C(c2cc(F)ccc2F)CC12c1cc(C)cc(F)c1NCC2CCN.
What is the InChIKey of 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine?
The InChIKey is RDCUVMCJMFVLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4/c1-13(2)30-23(11-21(29-30)17-10-16(24)4-5-19(17)25)15(6-7-27)12-28-22-18(23)8-14(3)9-20(22)26/h4-5,8-10,15,28H,1,6-7,11-12,27H2,2-3H3.
What are the key properties of 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine?
2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine has a molecular weight of 414.48 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3'-(2,5-difluorophenyl)-8-fluoro-6-methyl-1'-prop-1-en-2-ylspiro[2,3-dihydro-1H-quinoline-4,5'-4H-pyrazole]-3-yl]ethanamine is sourced from PubChem (CID 143803183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).