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

C29H30BrF2N5O6 — CID 169322032

IUPACN-(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
SMILESCOC1C(C(=O)N(c2cc(Br)cc(C#N)c2)[C@H]2CCC[C@@H]2O)OC(CO)C(O)C1n1cc(-c2ccc(C)c(F)c2F)nn1
InChIInChI=1S/C29H30BrF2N5O6/c1-14-6-7-18(24(32)23(14)31)19-12-36(35-34-19)25-26(40)22(13-38)43-28(27(25)42-2)29(41)37(20-4-3-5-21(20)39)17-9-15(11-33)8-16(30)10-17/h6-10,12,20-22,25-28,38-40H,3-5,13H2,1-2H3/t20-,21-,22?,25?,26?,27?,28?/m0/s1
InChIKeyLJAQDRKFKAAMIR-HUWFAUOWSA-N
MW662.49 g/mol
LogP2.79
Rot. Bonds7

About 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

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 (PubChem CID 169322032) has the molecular formula C29H30BrF2N5O6 and a molecular weight of 662.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID169322032
Molecular FormulaC29H30BrF2N5O6
Molecular Weight662.49 g/mol
Exact Mass661.13
IUPAC NameN-(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
SMILESCOC1C(C(=O)N(c2cc(Br)cc(C#N)c2)[C@H]2CCC[C@@H]2O)OC(CO)C(O)C1n1cc(-c2ccc(C)c(F)c2F)nn1
InChIInChI=1S/C29H30BrF2N5O6/c1-14-6-7-18(24(32)23(14)31)19-12-36(35-34-19)25-26(40)22(13-38)43-28(27(25)42-2)29(41)37(20-4-3-5-21(20)39)17-9-15(11-33)8-16(30)10-17/h6-10,12,20-22,25-28,38-40H,3-5,13H2,1-2H3/t20-,21-,22?,25?,26?,27?,28?/m0/s1
InChIKeyLJAQDRKFKAAMIR-HUWFAUOWSA-N
XLogP2.79
TPSA153.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.49
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
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
(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-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
(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-bromophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 169005587
(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
(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
N-(3-bromo-4-fluorophenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclohexyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 165382603

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1C(C(=O)N(c2cc(Br)cc(C#N)c2)[C@H]2CCC[C@@H]2O)OC(CO)C(O)C1n1cc(-c2ccc(C)c(F)c2F)nn1.
What is the InChIKey of 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?
The InChIKey is LJAQDRKFKAAMIR-HUWFAUOWSA-N. The full InChI is InChI=1S/C29H30BrF2N5O6/c1-14-6-7-18(24(32)23(14)31)19-12-36(35-34-19)25-26(40)22(13-38)43-28(27(25)42-2)29(41)37(20-4-3-5-21(20)39)17-9-15(11-33)8-16(30)10-17/h6-10,12,20-22,25-28,38-40H,3-5,13H2,1-2H3/t20-,21-,22?,25?,26?,27?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 662.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169322032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).