5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide

C28H37FN6O5 — CID 71049490

IUPAC5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide
SMILESCO[C@@H]1O[C@H](C)C[C@H](N(C)CCc2cn([C@H](CF)[C@H](OC)c3ccc(-c4ccc(C(N)=O)nc4)cc3)nn2)C1O
InChIInChI=1S/C28H37FN6O5/c1-17-13-23(25(36)28(39-4)40-17)34(2)12-11-21-16-35(33-32-21)24(14-29)26(38-3)19-7-5-18(6-8-19)20-9-10-22(27(30)37)31-15-20/h5-10,15-17,23-26,28,36H,11-14H2,1-4H3,(H2,30,37)/t17-,23+,24-,25?,26-,28-/m1/s1
InChIKeyZVXFQDRBLUPCAW-QHWHVOOJSA-N
MW556.64 g/mol
LogP2.32
Rot. Bonds12

About 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide

5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide (PubChem CID 71049490) has the molecular formula C28H37FN6O5 and a molecular weight of 556.64 g/mol. Its IUPAC name is 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide
PubChem CID71049490
Molecular FormulaC28H37FN6O5
Molecular Weight556.64 g/mol
Exact Mass556.28
IUPAC Name5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide
SMILESCO[C@@H]1O[C@H](C)C[C@H](N(C)CCc2cn([C@H](CF)[C@H](OC)c3ccc(-c4ccc(C(N)=O)nc4)cc3)nn2)C1O
InChIInChI=1S/C28H37FN6O5/c1-17-13-23(25(36)28(39-4)40-17)34(2)12-11-21-16-35(33-32-21)24(14-29)26(38-3)19-7-5-18(6-8-19)20-9-10-22(27(30)37)31-15-20/h5-10,15-17,23-26,28,36H,11-14H2,1-4H3,(H2,30,37)/t17-,23+,24-,25?,26-,28-/m1/s1
InChIKeyZVXFQDRBLUPCAW-QHWHVOOJSA-N
XLogP2.32
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide (CID 71049490) is 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide is CO[C@@H]1O[C@H](C)C[C@H](N(C)CCc2cn([C@H](CF)[C@H](OC)c3ccc(-c4ccc(C(N)=O)nc4)cc3)nn2)C1O.
What is the InChIKey of 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide?
The InChIKey is ZVXFQDRBLUPCAW-QHWHVOOJSA-N. The full InChI is InChI=1S/C28H37FN6O5/c1-17-13-23(25(36)28(39-4)40-17)34(2)12-11-21-16-35(33-32-21)24(14-29)26(38-3)19-7-5-18(6-8-19)20-9-10-22(27(30)37)31-15-20/h5-10,15-17,23-26,28,36H,11-14H2,1-4H3,(H2,30,37)/t17-,23+,24-,25?,26-,28-/m1/s1.
What are the key properties of 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide?
5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide has a molecular weight of 556.64 g/mol, XLogP of 2.32, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2S)-3-fluoro-2-[4-[2-[[(2R,4S,6R)-3-hydroxy-2-methoxy-6-methyloxan-4-yl]-methylamino]ethyl]triazol-1-yl]-1-methoxypropyl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 71049490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).