(1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide

C21H26F2N4O4S — CID 171504762

IUPAC(1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@@](Cc2cc(-c3ncccn3)ccc2F)(C(=O)N(C)OC)C[C@@H]1F
InChIInChI=1S/C21H26F2N4O4S/c1-4-32(29,30)26-18-13-21(12-17(18)23,20(28)27(2)31-3)11-15-10-14(6-7-16(15)22)19-24-8-5-9-25-19/h5-10,17-18,26H,4,11-13H2,1-3H3/t17-,18+,21-/m0/s1
InChIKeyFTEYCNHXDYCNCC-UEXGIBASSA-N
MW468.53 g/mol
LogP2.27
Rot. Bonds8

About (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide

(1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide (PubChem CID 171504762) has the molecular formula C21H26F2N4O4S and a molecular weight of 468.53 g/mol. Its IUPAC name is (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide
PubChem CID171504762
Molecular FormulaC21H26F2N4O4S
Molecular Weight468.53 g/mol
Exact Mass468.16
IUPAC Name(1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide
SMILESCCS(=O)(=O)N[C@@H]1C[C@@](Cc2cc(-c3ncccn3)ccc2F)(C(=O)N(C)OC)C[C@@H]1F
InChIInChI=1S/C21H26F2N4O4S/c1-4-32(29,30)26-18-13-21(12-17(18)23,20(28)27(2)31-3)11-15-10-14(6-7-16(15)22)19-24-8-5-9-25-19/h5-10,17-18,26H,4,11-13H2,1-3H3/t17-,18+,21-/m0/s1
InChIKeyFTEYCNHXDYCNCC-UEXGIBASSA-N
XLogP2.27
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide?
The IUPAC name of (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide (CID 171504762) is (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide is CCS(=O)(=O)N[C@@H]1C[C@@](Cc2cc(-c3ncccn3)ccc2F)(C(=O)N(C)OC)C[C@@H]1F.
What is the InChIKey of (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide?
The InChIKey is FTEYCNHXDYCNCC-UEXGIBASSA-N. The full InChI is InChI=1S/C21H26F2N4O4S/c1-4-32(29,30)26-18-13-21(12-17(18)23,20(28)27(2)31-3)11-15-10-14(6-7-16(15)22)19-24-8-5-9-25-19/h5-10,17-18,26H,4,11-13H2,1-3H3/t17-,18+,21-/m0/s1.
What are the key properties of (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide?
(1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide has a molecular weight of 468.53 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-3-(ethylsulfonylamino)-4-fluoro-1-[(2-fluoro-5-pyrimidin-2-ylphenyl)methyl]-N-methoxy-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 171504762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).