(2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

C28H28BrF2N5O6 — CID 169005489

IUPAC(2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Br)cc(C#N)c1)[C@@H]1CC[C@H]1O
InChIInChI=1S/C28H28BrF2N5O6/c1-13-3-4-17(23(31)22(13)30)18-11-35(34-33-18)24-25(39)21(12-37)42-27(26(24)41-2)28(40)36(19-5-6-20(19)38)16-8-14(10-32)7-15(29)9-16/h3-4,7-9,11,19-21,24-27,37-39H,5-6,12H2,1-2H3/t19-,20-,21-,24+,25+,26-,27-/m1/s1
InChIKeyKWLIZAUBFPSUGC-APTWMFQKSA-N
MW648.46 g/mol
LogP2.40
Rot. Bonds7

About (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (PubChem CID 169005489) has the molecular formula C28H28BrF2N5O6 and a molecular weight of 648.46 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
PubChem CID169005489
Molecular FormulaC28H28BrF2N5O6
Molecular Weight648.46 g/mol
Exact Mass647.12
IUPAC Name(2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
SMILESCO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Br)cc(C#N)c1)[C@@H]1CC[C@H]1O
InChIInChI=1S/C28H28BrF2N5O6/c1-13-3-4-17(23(31)22(13)30)18-11-35(34-33-18)24-25(39)21(12-37)42-27(26(24)41-2)28(40)36(19-5-6-20(19)38)16-8-14(10-32)7-15(29)9-16/h3-4,7-9,11,19-21,24-27,37-39H,5-6,12H2,1-2H3/t19-,20-,21-,24+,25+,26-,27-/m1/s1
InChIKeyKWLIZAUBFPSUGC-APTWMFQKSA-N
XLogP2.40
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.46
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide with MolForge

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Related Compounds

N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169322032
(2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(4-cyano-3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169005594
N-(3-bromo-5-cyanophenyl)-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169321998
N-(3-bromo-5-cyanophenyl)-4-[4-(4-cyano-3-fluorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169322014
(2R,3R,4S,5R,6R)-4-[4-(4-bromo-3,5-difluorophenyl)triazol-1-yl]-N-(3-cyano-5-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 156637355
(2R,3R,4S,5R,6R)-4-[4-(4-bromo-2,3-difluorophenyl)triazol-1-yl]-N-(3,5-dichlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 156637344
N-(3-chloro-5-cyanophenyl)-4-[4-(4,5-difluoro-2-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 165382660
N-(3-bromo-5-methylphenyl)-4-[4-(3,4-difluoro-5-methoxyphenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169321992
(2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(4-chlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 169005579
(2R,3R,4S,5R,6R)-N-(3-cyano-5-methoxyphenyl)-4-[4-(3,4-dichlorophenyl)triazol-1-yl]-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide
CID 156637375
(2R,3R,4S,5R,6R)-N-(3-bromo-5-chlorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 156637403
[2-[(3-chloro-5-cyanophenyl)-[(1R,2R)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
CID 170316143

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide (CID 169005489) is (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is CO[C@@H]1[C@@H](n2cc(-c3ccc(C)c(F)c3F)nn2)[C@@H](O)[C@@H](CO)O[C@H]1C(=O)N(c1cc(Br)cc(C#N)c1)[C@@H]1CC[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
The InChIKey is KWLIZAUBFPSUGC-APTWMFQKSA-N. The full InChI is InChI=1S/C28H28BrF2N5O6/c1-13-3-4-17(23(31)22(13)30)18-11-35(34-33-18)24-25(39)21(12-37)42-27(26(24)41-2)28(40)36(19-5-6-20(19)38)16-8-14(10-32)7-15(29)9-16/h3-4,7-9,11,19-21,24-27,37-39H,5-6,12H2,1-2H3/t19-,20-,21-,24+,25+,26-,27-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide has a molecular weight of 648.46 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-N-(3-bromo-5-cyanophenyl)-4-[4-(2,3-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-N-[(1R,2R)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-3-methoxyoxane-2-carboxamide is sourced from PubChem (CID 169005489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).