N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide

C21H24F2N4O3 — CID 110136184

IUPACN-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide
SMILESCC(=O)N[C@H]1C[C@@H](CCNC(=O)c2cccnc2N)O[C@@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H24F2N4O3/c1-12(28)27-16-10-17(4-6-26-21(29)18-3-2-5-25-20(18)24)30-19(11-16)13-7-14(22)9-15(23)8-13/h2-3,5,7-9,16-17,19H,4,6,10-11H2,1H3,(H2,24,25)(H,26,29)(H,27,28)/t16-,17+,19+/m0/s1
InChIKeyQUGGCCVLZYWYNC-YQVWRLOYSA-N
MW418.44 g/mol
LogP2.49
Rot. Bonds6

About N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide

N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide (PubChem CID 110136184) has the molecular formula C21H24F2N4O3 and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide
PubChem CID110136184
Molecular FormulaC21H24F2N4O3
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC NameN-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide
SMILESCC(=O)N[C@H]1C[C@@H](CCNC(=O)c2cccnc2N)O[C@@H](c2cc(F)cc(F)c2)C1
InChIInChI=1S/C21H24F2N4O3/c1-12(28)27-16-10-17(4-6-26-21(29)18-3-2-5-25-20(18)24)30-19(11-16)13-7-14(22)9-15(23)8-13/h2-3,5,7-9,16-17,19H,4,6,10-11H2,1H3,(H2,24,25)(H,26,29)(H,27,28)/t16-,17+,19+/m0/s1
InChIKeyQUGGCCVLZYWYNC-YQVWRLOYSA-N
XLogP2.49
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide?
The IUPAC name of N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide (CID 110136184) is N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide?
The canonical SMILES for N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide is CC(=O)N[C@H]1C[C@@H](CCNC(=O)c2cccnc2N)O[C@@H](c2cc(F)cc(F)c2)C1.
What is the InChIKey of N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide?
The InChIKey is QUGGCCVLZYWYNC-YQVWRLOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3/c1-12(28)27-16-10-17(4-6-26-21(29)18-3-2-5-25-20(18)24)30-19(11-16)13-7-14(22)9-15(23)8-13/h2-3,5,7-9,16-17,19H,4,6,10-11H2,1H3,(H2,24,25)(H,26,29)(H,27,28)/t16-,17+,19+/m0/s1.
What are the key properties of N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide?
N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide has a molecular weight of 418.44 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,4S,6R)-4-acetamido-6-(3,5-difluorophenyl)oxan-2-yl]ethyl]-2-aminopyridine-3-carboxamide is sourced from PubChem (CID 110136184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).