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

C24H21ClFN3O3 — CID 87055787

IUPACN-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C24H21ClFN3O3/c1-32-23-17(8-5-11-28-23)24(31)29(21(22(27)30)14-6-3-2-4-7-14)20-10-9-16-18(20)12-15(25)13-19(16)26/h2-8,11-13,20-21H,9-10H2,1H3,(H2,27,30)/t20-,21-/m1/s1
InChIKeyYEGJBUBKJSSWNZ-NHCUHLMSSA-N
MW453.90 g/mol
LogP4.24
Rot. Bonds6

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

N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 87055787) has the molecular formula C24H21ClFN3O3 and a molecular weight of 453.90 g/mol. Its IUPAC name is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide
PubChem CID87055787
Molecular FormulaC24H21ClFN3O3
Molecular Weight453.90 g/mol
Exact Mass453.13
IUPAC NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1
InChIInChI=1S/C24H21ClFN3O3/c1-32-23-17(8-5-11-28-23)24(31)29(21(22(27)30)14-6-3-2-4-7-14)20-10-9-16-18(20)12-15(25)13-19(16)26/h2-8,11-13,20-21H,9-10H2,1H3,(H2,27,30)/t20-,21-/m1/s1
InChIKeyYEGJBUBKJSSWNZ-NHCUHLMSSA-N
XLogP4.24
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide (CID 87055787) is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)N([C@@H]1CCc2c(F)cc(Cl)cc21)[C@@H](C(N)=O)c1ccccc1.
What is the InChIKey of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is YEGJBUBKJSSWNZ-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H21ClFN3O3/c1-32-23-17(8-5-11-28-23)24(31)29(21(22(27)30)14-6-3-2-4-7-14)20-10-9-16-18(20)12-15(25)13-19(16)26/h2-8,11-13,20-21H,9-10H2,1H3,(H2,27,30)/t20-,21-/m1/s1.
What are the key properties of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide?
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 453.90 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-N-[(1R)-6-chloro-4-fluoro-2,3-dihydro-1H-inden-1-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 87055787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).