N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide

C22H27FN4O4 — CID 54640254

IUPACN-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20+/m0/s1
InChIKeyCAUJNQQMPJLGLW-XUVXKRRUSA-N
MW430.48 g/mol
LogP2.00
Rot. Bonds8

About N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide

N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide (PubChem CID 54640254) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide.

Molecular Properties

Compound NameN-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
PubChem CID54640254
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC NameN-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide
SMILESO=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1
InChIInChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20+/m0/s1
InChIKeyCAUJNQQMPJLGLW-XUVXKRRUSA-N
XLogP2.00
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
The IUPAC name of N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide (CID 54640254) is N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide.
What is the SMILES notation for N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
The canonical SMILES for N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide is O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1.
What is the InChIKey of N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
The InChIKey is CAUJNQQMPJLGLW-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H27FN4O4/c23-16-2-1-3-17(13-16)26-22(30)27-19-5-4-18(31-20(19)14-28)8-11-25-21(29)12-15-6-9-24-10-7-15/h1-3,6-7,9-10,13,18-20,28H,4-5,8,11-12,14H2,(H,25,29)(H2,26,27,30)/t18-,19+,20+/m0/s1.
What are the key properties of N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide?
N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide has a molecular weight of 430.48 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5R,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-pyridin-4-ylacetamide is sourced from PubChem (CID 54640254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).