3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide

C21H28FN3O4 — CID 54641571

IUPAC3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1
InChIInChI=1S/C21H28FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-7,12,17-19,26H,1-2,8-11,13-14H2,(H,23,27)(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyNACLGKNIFVCEKZ-OTWHNJEPSA-N
MW405.47 g/mol
LogP0.84
Rot. Bonds8

About 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide

3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide (PubChem CID 54641571) has the molecular formula C21H28FN3O4 and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
PubChem CID54641571
Molecular FormulaC21H28FN3O4
Molecular Weight405.47 g/mol
Exact Mass405.21
IUPAC Name3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide
SMILESO=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1
InChIInChI=1S/C21H28FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-7,12,17-19,26H,1-2,8-11,13-14H2,(H,23,27)(H,24,28)/t17-,18+,19-/m0/s1
InChIKeyNACLGKNIFVCEKZ-OTWHNJEPSA-N
XLogP0.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3S,6S)-2-(hydroxymethyl)-3-(propan-2-ylcarbamoylamino)-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54641634
2-[(2S,3R,6S)-2-(hydroxymethyl)-3-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 54642638
N-[(3-fluorophenyl)methyl]-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54641084
N-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 25390449
N-(cyclohexylmethyl)-2-[(2S,3S,6R)-3-[(3-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetamide
CID 54638664
N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclobutanecarboxamide
CID 54639234
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]pyridine-4-carboxamide
CID 54644749
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
CID 54644891
2-[(2S,3R,6R)-3-[(4-fluorophenyl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 54644539
3-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 54643591
3-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)oxan-3-yl]benzamide
CID 54643587
3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-(2-oxo-2-piperidin-1-ylethyl)-3,6-dihydro-2H-pyran-3-yl]benzenesulfonamide
CID 54642982

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The IUPAC name of 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide (CID 54641571) is 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is O=C(C[C@@H]1C=C[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)NCCN1CCCC1.
What is the InChIKey of 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
The InChIKey is NACLGKNIFVCEKZ-OTWHNJEPSA-N. The full InChI is InChI=1S/C21H28FN3O4/c22-16-5-3-4-15(12-16)21(28)24-18-7-6-17(29-19(18)14-26)13-20(27)23-8-11-25-9-1-2-10-25/h3-7,12,17-19,26H,1-2,8-11,13-14H2,(H,23,27)(H,24,28)/t17-,18+,19-/m0/s1.
What are the key properties of 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide?
3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide has a molecular weight of 405.47 g/mol, XLogP of 0.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide is sourced from PubChem (CID 54641571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).