(2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide

C28H28ClF2N5O6 — CID 169005542

IUPAC(2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide
SMILESCc1c(F)cc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](C(=O)N(c4cc(Cl)cc(C#N)c4)[C@H]4CCC[C@@H]4O)[C@@H]3O)nn2)cc1F
InChIInChI=1S/C28H28ClF2N5O6/c1-13-18(30)7-15(8-19(13)31)20-11-35(34-33-20)24-25(39)23(12-37)42-27(26(24)40)28(41)36(21-3-2-4-22(21)38)17-6-14(10-32)5-16(29)9-17/h5-9,11,21-27,37-40H,2-4,12H2,1H3/t21-,22-,23+,24-,25-,26+,27+/m0/s1
InChIKeyVUWUPUWKCKMKCI-GYNXXCPKSA-N
MW604.01 g/mol
LogP2.03
Rot. Bonds6

About (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide

(2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide (PubChem CID 169005542) has the molecular formula C28H28ClF2N5O6 and a molecular weight of 604.01 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide
PubChem CID169005542
Molecular FormulaC28H28ClF2N5O6
Molecular Weight604.01 g/mol
Exact Mass603.17
IUPAC Name(2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide
SMILESCc1c(F)cc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](C(=O)N(c4cc(Cl)cc(C#N)c4)[C@H]4CCC[C@@H]4O)[C@@H]3O)nn2)cc1F
InChIInChI=1S/C28H28ClF2N5O6/c1-13-18(30)7-15(8-19(13)31)20-11-35(34-33-20)24-25(39)23(12-37)42-27(26(24)40)28(41)36(21-3-2-4-22(21)38)17-6-14(10-32)5-16(29)9-17/h5-9,11,21-27,37-40H,2-4,12H2,1H3/t21-,22-,23+,24-,25-,26+,27+/m0/s1
InChIKeyVUWUPUWKCKMKCI-GYNXXCPKSA-N
XLogP2.03
TPSA164.96 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.01
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide with MolForge

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Related Compounds

N-(3-chloro-5-cyanophenyl)-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 169321986
(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
[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
(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclobutyl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273824
(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
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-methylphenyl)-5-hydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)-3-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-2-carboxamide
CID 163273829
(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)-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-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)-2-[(3,5-dichlorophenyl)-[(1S,2S)-2-hydroxycyclobutyl]carbamoyl]-5-hydroxy-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-yl] acetate
CID 163273860
(2R,3R,4S,5R,6R)-N-(3,5-dichlorophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)-N-[(3R,4S)-4-hydroxyoxolan-3-yl]-3-methoxyoxane-2-carboxamide
CID 164873558

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide?
The IUPAC name of (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide (CID 169005542) is (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide.
What is the SMILES notation for (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide?
The canonical SMILES for (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide is Cc1c(F)cc(-c2cn([C@H]3[C@@H](O)[C@@H](CO)O[C@@H](C(=O)N(c4cc(Cl)cc(C#N)c4)[C@H]4CCC[C@@H]4O)[C@@H]3O)nn2)cc1F.
What is the InChIKey of (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide?
The InChIKey is VUWUPUWKCKMKCI-GYNXXCPKSA-N. The full InChI is InChI=1S/C28H28ClF2N5O6/c1-13-18(30)7-15(8-19(13)31)20-11-35(34-33-20)24-25(39)23(12-37)42-27(26(24)40)28(41)36(21-3-2-4-22(21)38)17-6-14(10-32)5-16(29)9-17/h5-9,11,21-27,37-40H,2-4,12H2,1H3/t21-,22-,23+,24-,25-,26+,27+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide?
(2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide has a molecular weight of 604.01 g/mol, XLogP of 2.03, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-N-(3-chloro-5-cyanophenyl)-4-[4-(3,5-difluoro-4-methylphenyl)triazol-1-yl]-3,5-dihydroxy-N-[(1S,2S)-2-hydroxycyclopentyl]-6-(hydroxymethyl)oxane-2-carboxamide is sourced from PubChem (CID 169005542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).