N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine

C27H28F2N4O — CID 171635118

IUPACN-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine
SMILESC=C(NCc1cc(F)cc(F)c1)c1cccc(Oc2ccnc(C3=CN(C(C)C)NC3)c2)c1C
InChIInChI=1S/C27H28F2N4O/c1-17(2)33-16-21(15-32-33)26-13-24(8-9-30-26)34-27-7-5-6-25(18(27)3)19(4)31-14-20-10-22(28)12-23(29)11-20/h5-13,16-17,31-32H,4,14-15H2,1-3H3
InChIKeyCBVLEYKFXFRFNC-UHFFFAOYSA-N
MW462.54 g/mol
LogP5.79
Rot. Bonds8

About N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine

N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine (PubChem CID 171635118) has the molecular formula C27H28F2N4O and a molecular weight of 462.54 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine
PubChem CID171635118
Molecular FormulaC27H28F2N4O
Molecular Weight462.54 g/mol
Exact Mass462.22
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine
SMILESC=C(NCc1cc(F)cc(F)c1)c1cccc(Oc2ccnc(C3=CN(C(C)C)NC3)c2)c1C
InChIInChI=1S/C27H28F2N4O/c1-17(2)33-16-21(15-32-33)26-13-24(8-9-30-26)34-27-7-5-6-25(18(27)3)19(4)31-14-20-10-22(28)12-23(29)11-20/h5-13,16-17,31-32H,4,14-15H2,1-3H3
InChIKeyCBVLEYKFXFRFNC-UHFFFAOYSA-N
XLogP5.79
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine (CID 171635118) is N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine is C=C(NCc1cc(F)cc(F)c1)c1cccc(Oc2ccnc(C3=CN(C(C)C)NC3)c2)c1C.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine?
The InChIKey is CBVLEYKFXFRFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O/c1-17(2)33-16-21(15-32-33)26-13-24(8-9-30-26)34-27-7-5-6-25(18(27)3)19(4)31-14-20-10-22(28)12-23(29)11-20/h5-13,16-17,31-32H,4,14-15H2,1-3H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine?
N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine has a molecular weight of 462.54 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-[2-methyl-3-[[2-(2-propan-2-yl-1,5-dihydropyrazol-4-yl)-4-pyridinyl]oxy]phenyl]ethenamine is sourced from PubChem (CID 171635118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).