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

C29H28BrFN6O6 — CID 169322014

IUPACN-(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
SMILESCOC1C(C(=O)N(c2cc(Br)cc(C#N)c2)[C@@H]2CCC[C@H]2O)OC(CO)C(O)C1n1cc(-c2ccc(C#N)c(F)c2)nn1
InChIInChI=1S/C29H28BrFN6O6/c1-42-27-25(36-13-21(34-35-36)16-5-6-17(12-33)20(31)9-16)26(40)24(14-38)43-28(27)29(41)37(22-3-2-4-23(22)39)19-8-15(11-32)7-18(30)10-19/h5-10,13,22-28,38-40H,2-4,14H2,1H3/t22-,23-,24?,25?,26?,27?,28?/m1/s1
InChIKeyZCROQCLHTMXGJY-QRJOMIQLSA-N
MW655.48 g/mol
LogP2.21
Rot. Bonds7

About 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

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 (PubChem CID 169322014) has the molecular formula C29H28BrFN6O6 and a molecular weight of 655.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID169322014
Molecular FormulaC29H28BrFN6O6
Molecular Weight655.48 g/mol
Exact Mass654.12
IUPAC NameN-(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
SMILESCOC1C(C(=O)N(c2cc(Br)cc(C#N)c2)[C@@H]2CCC[C@H]2O)OC(CO)C(O)C1n1cc(-c2ccc(C#N)c(F)c2)nn1
InChIInChI=1S/C29H28BrFN6O6/c1-42-27-25(36-13-21(34-35-36)16-5-6-17(12-33)20(31)9-16)26(40)24(14-38)43-28(27)29(41)37(22-3-2-4-23(22)39)19-8-15(11-32)7-18(30)10-19/h5-10,13,22-28,38-40H,2-4,14H2,1H3/t22-,23-,24?,25?,26?,27?,28?/m1/s1
InChIKeyZCROQCLHTMXGJY-QRJOMIQLSA-N
XLogP2.21
TPSA177.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.48
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(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
(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
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-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-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-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
(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
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
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-(3,5-dichlorophenyl)-5-hydroxy-N-[(1R,2R)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1C(C(=O)N(c2cc(Br)cc(C#N)c2)[C@@H]2CCC[C@H]2O)OC(CO)C(O)C1n1cc(-c2ccc(C#N)c(F)c2)nn1.
What is the InChIKey of 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?
The InChIKey is ZCROQCLHTMXGJY-QRJOMIQLSA-N. The full InChI is InChI=1S/C29H28BrFN6O6/c1-42-27-25(36-13-21(34-35-36)16-5-6-17(12-33)20(31)9-16)26(40)24(14-38)43-28(27)29(41)37(22-3-2-4-23(22)39)19-8-15(11-32)7-18(30)10-19/h5-10,13,22-28,38-40H,2-4,14H2,1H3/t22-,23-,24?,25?,26?,27?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 655.48 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169322014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).