(2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane

C68H94F7N13O15 — CID 159366033

IUPAC(2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)CC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CC3)nc(C(F)(F)F)n2)cc1.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1.NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.[2H]CF
InChIInChI=1S/C34H45F3N6O7.C27H31F3N6O3.C6H15NO5.CH3F/c35-34(36,37)33-40-28(18-29(41-33)43-17-13-25(43)32(50)39-14-10-22-4-6-23(19-38)7-5-22)42-15-11-21(12-16-42)2-1-3-24(45)8-9-26(46)30(48)31(49)27(47)20-44;28-27(29,30)26-33-22(35-13-9-18(10-14-35)2-1-3-24(37)38)16-23(34-26)36-15-11-21(36)25(39)32-12-8-19-4-6-20(17-31)7-5-19;7-1-3(9)5(11)6(12)4(10)2-8;1-2/h4-7,18,21,25-27,30-31,44,46-49H,1-3,8-17,20H2,(H,39,50);4-7,16,18,21H,1-3,8-15H2,(H,32,39)(H,37,38);3-6,8-12H,1-2,7H2;1H3/t25-,26+,27-,30-,31-;21-;3-,4+,5+,6+;/m001./s1/i;;;1D
InChIKeyLJDILQZDTAWCTO-QMHQLSNKSA-N
MW1467.57 g/mol
LogP2.22
Rot. Bonds32

About (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane

(2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane (PubChem CID 159366033) has the molecular formula C68H94F7N13O15 and a molecular weight of 1467.57 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane.

Molecular Properties

Compound Name(2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane
PubChem CID159366033
Molecular FormulaC68H94F7N13O15
Molecular Weight1467.57 g/mol
Exact Mass1466.69
IUPAC Name(2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane
SMILESN#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)CC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CC3)nc(C(F)(F)F)n2)cc1.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1.NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.[2H]CF
InChIInChI=1S/C34H45F3N6O7.C27H31F3N6O3.C6H15NO5.CH3F/c35-34(36,37)33-40-28(18-29(41-33)43-17-13-25(43)32(50)39-14-10-22-4-6-23(19-38)7-5-22)42-15-11-21(12-16-42)2-1-3-24(45)8-9-26(46)30(48)31(49)27(47)20-44;28-27(29,30)26-33-22(35-13-9-18(10-14-35)2-1-3-24(37)38)16-23(34-26)36-15-11-21(36)25(39)32-12-8-19-4-6-20(17-31)7-5-19;7-1-3(9)5(11)6(12)4(10)2-8;1-2/h4-7,18,21,25-27,30-31,44,46-49H,1-3,8-17,20H2,(H,39,50);4-7,16,18,21H,1-3,8-15H2,(H,32,39)(H,37,38);3-6,8-12H,1-2,7H2;1H3/t25-,26+,27-,30-,31-;21-;3-,4+,5+,6+;/m001./s1/i;;;1D
InChIKeyLJDILQZDTAWCTO-QMHQLSNKSA-N
XLogP2.22
TPSA452.99 Ų
H-Bond Donors14
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001467.57
LogP ≤ 52.22
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1025

Analyze (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane with MolForge

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Related Compounds

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 158168644
3-aminopropane-1-sulfonic acid;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-oxo-4-(propylamino)butyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane;sulfur trioxide
CID 161281818
2-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]-5-(diaminomethylideneamino)pentanoic acid
CID 146217868
3-[[2-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]propanoic acid
CID 146233702
methyl 2-amino-6-[2-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethylcarbamoylamino]hexanoate
CID 146217595
(2S)-1-[6-[4-(2-aminoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]azetidine-2-carboxamide;bis(carbon dioxide);(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxoheptyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(4-oxononyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;ethyl 3-cyanatopropanoate
CID 158168643
methyl 2-amino-6-[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]hexanoate
CID 146217647
2-[4-[1-[2-(trifluoromethyl)-6-[2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]azetidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanedioic acid
CID 146217774
N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(2-sulfamoylethylcarbamoylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide
CID 146217787
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217779
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[4-[2-(diaminomethylideneamino)ethylamino]-4-oxobutyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 146217917
(2S)-1-[6-[4-[2-(2-aminoethylsulfonylamino)ethyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]pyrrolidine-2-carboxamide
CID 146218086

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane?
The IUPAC name of (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane (CID 159366033) is (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane.
What is the SMILES notation for (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane?
The canonical SMILES for (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane is N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)CC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)CC3)nc(C(F)(F)F)n2)cc1.N#Cc1ccc(CCNC(=O)[C@@H]2CCN2c2cc(N3CCC(CCCC(=O)O)CC3)nc(C(F)(F)F)n2)cc1.NC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO.[2H]CF.
What is the InChIKey of (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane?
The InChIKey is LJDILQZDTAWCTO-QMHQLSNKSA-N. The full InChI is InChI=1S/C34H45F3N6O7.C27H31F3N6O3.C6H15NO5.CH3F/c35-34(36,37)33-40-28(18-29(41-33)43-17-13-25(43)32(50)39-14-10-22-4-6-23(19-38)7-5-22)42-15-11-21(12-16-42)2-1-3-24(45)8-9-26(46)30(48)31(49)27(47)20-44;28-27(29,30)26-33-22(35-13-9-18(10-14-35)2-1-3-24(37)38)16-23(34-26)36-15-11-21(36)25(39)32-12-8-19-4-6-20(17-31)7-5-19;7-1-3(9)5(11)6(12)4(10)2-8;1-2/h4-7,18,21,25-27,30-31,44,46-49H,1-3,8-17,20H2,(H,39,50);4-7,16,18,21H,1-3,8-15H2,(H,32,39)(H,37,38);3-6,8-12H,1-2,7H2;1H3/t25-,26+,27-,30-,31-;21-;3-,4+,5+,6+;/m001./s1/i;;;1D.
What are the key properties of (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane?
(2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane has a molecular weight of 1467.57 g/mol, XLogP of 2.22, 32 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol;4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]azetidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid;(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-[(7R,8S,9S,10S)-7,8,9,10,11-pentahydroxy-4-oxoundecyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]azetidine-2-carboxamide;deuterio(fluoro)methane is sourced from PubChem (CID 159366033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).