N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide

C23H18Cl2FN3O2 — CID 87055378

IUPACN-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
SMILESNC(=O)[C@@H](c1ccccc1)N(C(=O)c1cccnc1Cl)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C23H18Cl2FN3O2/c24-14-11-17-15(18(26)12-14)8-9-19(17)29(23(31)16-7-4-10-28-21(16)25)20(22(27)30)13-5-2-1-3-6-13/h1-7,10-12,19-20H,8-9H2,(H2,27,30)/t19-,20-/m1/s1
InChIKeyCMSIDDFPAHWZCZ-WOJBJXKFSA-N
MW458.32 g/mol
LogP4.88
Rot. Bonds5

About N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide

N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide (PubChem CID 87055378) has the molecular formula C23H18Cl2FN3O2 and a molecular weight of 458.32 g/mol. Its IUPAC name is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
PubChem CID87055378
Molecular FormulaC23H18Cl2FN3O2
Molecular Weight458.32 g/mol
Exact Mass457.08
IUPAC NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide
SMILESNC(=O)[C@@H](c1ccccc1)N(C(=O)c1cccnc1Cl)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIInChI=1S/C23H18Cl2FN3O2/c24-14-11-17-15(18(26)12-14)8-9-19(17)29(23(31)16-7-4-10-28-21(16)25)20(22(27)30)13-5-2-1-3-6-13/h1-7,10-12,19-20H,8-9H2,(H2,27,30)/t19-,20-/m1/s1
InChIKeyCMSIDDFPAHWZCZ-WOJBJXKFSA-N
XLogP4.88
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide (CID 87055378) is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide is NC(=O)[C@@H](c1ccccc1)N(C(=O)c1cccnc1Cl)[C@@H]1CCc2c(F)cc(Cl)cc21.
What is the InChIKey of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
The InChIKey is CMSIDDFPAHWZCZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O2/c24-14-11-17-15(18(26)12-14)8-9-19(17)29(23(31)16-7-4-10-28-21(16)25)20(22(27)30)13-5-2-1-3-6-13/h1-7,10-12,19-20H,8-9H2,(H2,27,30)/t19-,20-/m1/s1.
What are the key properties of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide?
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide has a molecular weight of 458.32 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-chloro-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87055378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).