(1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

C25H28F2N4O — CID 175822904

IUPAC(1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESC=C(C1=NNCC1)c1cc(OC(F)F)ccc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
InChIInChI=1S/C25H28F2N4O/c1-16(21-8-11-29-30-21)20-14-18(32-24(26)27)6-7-22(20)31-12-9-25(10-13-31)15-17-4-2-3-5-19(17)23(25)28/h2-7,14,23-24,29H,1,8-13,15,28H2/t23-/m1/s1
InChIKeyYIKVUUNHBSTFMP-HSZRJFAPSA-N
MW438.52 g/mol
LogP4.49
Rot. Bonds5

About (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine

(1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (PubChem CID 175822904) has the molecular formula C25H28F2N4O and a molecular weight of 438.52 g/mol. Its IUPAC name is (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.

Molecular Properties

Compound Name(1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
PubChem CID175822904
Molecular FormulaC25H28F2N4O
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
SMILESC=C(C1=NNCC1)c1cc(OC(F)F)ccc1N1CCC2(CC1)Cc1ccccc1[C@H]2N
InChIInChI=1S/C25H28F2N4O/c1-16(21-8-11-29-30-21)20-14-18(32-24(26)27)6-7-22(20)31-12-9-25(10-13-31)15-17-4-2-3-5-19(17)23(25)28/h2-7,14,23-24,29H,1,8-13,15,28H2/t23-/m1/s1
InChIKeyYIKVUUNHBSTFMP-HSZRJFAPSA-N
XLogP4.49
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The IUPAC name of (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine (CID 175822904) is (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine.
What is the SMILES notation for (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The canonical SMILES for (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is C=C(C1=NNCC1)c1cc(OC(F)F)ccc1N1CCC2(CC1)Cc1ccccc1[C@H]2N.
What is the InChIKey of (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
The InChIKey is YIKVUUNHBSTFMP-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H28F2N4O/c1-16(21-8-11-29-30-21)20-14-18(32-24(26)27)6-7-22(20)31-12-9-25(10-13-31)15-17-4-2-3-5-19(17)23(25)28/h2-7,14,23-24,29H,1,8-13,15,28H2/t23-/m1/s1.
What are the key properties of (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine?
(1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine has a molecular weight of 438.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-[4-(difluoromethoxy)-2-[1-(4,5-dihydro-1H-pyrazol-3-yl)ethenyl]phenyl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine is sourced from PubChem (CID 175822904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).