(2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one

C28H30F3N5O — CID 162658796

IUPAC(2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one
SMILESNc1ccc(C[C@@H](N)C(=O)N2CC(CNc3ccc(F)cc3)C3(C2)CN(c2cc(F)cc(F)c2)C3)cc1
InChIInChI=1S/C28H30F3N5O/c29-20-3-7-24(8-4-20)34-13-19-14-35(27(37)26(33)9-18-1-5-23(32)6-2-18)15-28(19)16-36(17-28)25-11-21(30)10-22(31)12-25/h1-8,10-12,19,26,34H,9,13-17,32-33H2/t19?,26-/m1/s1
InChIKeyILORLEHABWABBQ-COTLDPOVSA-N
MW509.58 g/mol
LogP3.63
Rot. Bonds7

About (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one

(2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one (PubChem CID 162658796) has the molecular formula C28H30F3N5O and a molecular weight of 509.58 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one
PubChem CID162658796
Molecular FormulaC28H30F3N5O
Molecular Weight509.58 g/mol
Exact Mass509.24
IUPAC Name(2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one
SMILESNc1ccc(C[C@@H](N)C(=O)N2CC(CNc3ccc(F)cc3)C3(C2)CN(c2cc(F)cc(F)c2)C3)cc1
InChIInChI=1S/C28H30F3N5O/c29-20-3-7-24(8-4-20)34-13-19-14-35(27(37)26(33)9-18-1-5-23(32)6-2-18)15-28(19)16-36(17-28)25-11-21(30)10-22(31)12-25/h1-8,10-12,19,26,34H,9,13-17,32-33H2/t19?,26-/m1/s1
InChIKeyILORLEHABWABBQ-COTLDPOVSA-N
XLogP3.63
TPSA87.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one?
The IUPAC name of (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one (CID 162658796) is (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one is Nc1ccc(C[C@@H](N)C(=O)N2CC(CNc3ccc(F)cc3)C3(C2)CN(c2cc(F)cc(F)c2)C3)cc1.
What is the InChIKey of (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one?
The InChIKey is ILORLEHABWABBQ-COTLDPOVSA-N. The full InChI is InChI=1S/C28H30F3N5O/c29-20-3-7-24(8-4-20)34-13-19-14-35(27(37)26(33)9-18-1-5-23(32)6-2-18)15-28(19)16-36(17-28)25-11-21(30)10-22(31)12-25/h1-8,10-12,19,26,34H,9,13-17,32-33H2/t19?,26-/m1/s1.
What are the key properties of (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one?
(2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one has a molecular weight of 509.58 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-aminophenyl)-1-[2-(3,5-difluorophenyl)-5-[(4-fluoroanilino)methyl]-2,7-diazaspiro[3.4]octan-7-yl]propan-1-one is sourced from PubChem (CID 162658796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).