(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol

C28H38FN5O4 — CID 71049491

IUPAC(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol
SMILESCO[C@@H]1O[C@H](C)C[C@H](N(C)CCc2cn([C@H](CF)[C@H](OC)c3ccc(-c4ccc(C)nc4)cc3)nn2)C1O
InChIInChI=1S/C28H38FN5O4/c1-18-6-7-22(16-30-18)20-8-10-21(11-9-20)27(36-4)25(15-29)34-17-23(31-32-34)12-13-33(3)24-14-19(2)38-28(37-5)26(24)35/h6-11,16-17,19,24-28,35H,12-15H2,1-5H3/t19-,24+,25-,26?,27-,28-/m1/s1
InChIKeyMKPFQMKRXWQDDO-XBUPXPSOSA-N
MW527.64 g/mol
LogP3.53
Rot. Bonds11

About (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol

(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol (PubChem CID 71049491) has the molecular formula C28H38FN5O4 and a molecular weight of 527.64 g/mol. Its IUPAC name is (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol.

Molecular Properties

Compound Name(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol
PubChem CID71049491
Molecular FormulaC28H38FN5O4
Molecular Weight527.64 g/mol
Exact Mass527.29
IUPAC Name(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol
SMILESCO[C@@H]1O[C@H](C)C[C@H](N(C)CCc2cn([C@H](CF)[C@H](OC)c3ccc(-c4ccc(C)nc4)cc3)nn2)C1O
InChIInChI=1S/C28H38FN5O4/c1-18-6-7-22(16-30-18)20-8-10-21(11-9-20)27(36-4)25(15-29)34-17-23(31-32-34)12-13-33(3)24-14-19(2)38-28(37-5)26(24)35/h6-11,16-17,19,24-28,35H,12-15H2,1-5H3/t19-,24+,25-,26?,27-,28-/m1/s1
InChIKeyMKPFQMKRXWQDDO-XBUPXPSOSA-N
XLogP3.53
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol?
The IUPAC name of (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol (CID 71049491) is (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol.
What is the SMILES notation for (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol?
The canonical SMILES for (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol is CO[C@@H]1O[C@H](C)C[C@H](N(C)CCc2cn([C@H](CF)[C@H](OC)c3ccc(-c4ccc(C)nc4)cc3)nn2)C1O.
What is the InChIKey of (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol?
The InChIKey is MKPFQMKRXWQDDO-XBUPXPSOSA-N. The full InChI is InChI=1S/C28H38FN5O4/c1-18-6-7-22(16-30-18)20-8-10-21(11-9-20)27(36-4)25(15-29)34-17-23(31-32-34)12-13-33(3)24-14-19(2)38-28(37-5)26(24)35/h6-11,16-17,19,24-28,35H,12-15H2,1-5H3/t19-,24+,25-,26?,27-,28-/m1/s1.
What are the key properties of (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol?
(2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol has a molecular weight of 527.64 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,6R)-4-[2-[1-[(1R,2S)-3-fluoro-1-methoxy-1-[4-(6-methyl-3-pyridinyl)phenyl]propan-2-yl]triazol-4-yl]ethyl-methylamino]-2-methoxy-6-methyloxan-3-ol is sourced from PubChem (CID 71049491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).