(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride

C73H72ClF7I3N15O10 — CID 158077705

IUPAC(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride
SMILESCl.N[C@H](CO)c1cc(F)cc(I)c1.Nc1ncc(C2CCC(=O)NC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc(C2CCC(=O)NC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc(C2CCC(=O)NC2)nc1-c1ccc(C(=O)O)c(F)c1.[2H]CF
InChIInChI=1S/2C24H22F2IN5O3.C16H15FN4O3.C8H9FINO.CH3F.ClH/c2*25-15-5-14(6-16(27)8-15)20(11-33)32-24(35)17-3-1-12(7-18(17)26)22-23(28)30-10-19(31-22)13-2-4-21(34)29-9-13;17-11-5-8(1-3-10(11)16(23)24)14-15(18)20-7-12(21-14)9-2-4-13(22)19-6-9;9-6-1-5(8(11)4-12)2-7(10)3-6;1-2;/h2*1,3,5-8,10,13,20,33H,2,4,9,11H2,(H2,28,30)(H,29,34)(H,32,35);1,3,5,7,9H,2,4,6H2,(H2,18,20)(H,19,22)(H,23,24);1-3,8,12H,4,11H2;1H3;1H/t2*13?,20-;;8-;;/m11.1../s1/i;;;;1D;
InChIKeyXTAFJXFHSCQPLG-LKAWIYKASA-N
MW1869.63 g/mol
LogP10.12
Rot. Bonds17

About (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride

(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride (PubChem CID 158077705) has the molecular formula C73H72ClF7I3N15O10 and a molecular weight of 1869.63 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride
PubChem CID158077705
Molecular FormulaC73H72ClF7I3N15O10
Molecular Weight1869.63 g/mol
Exact Mass1868.24
IUPAC Name(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride
SMILESCl.N[C@H](CO)c1cc(F)cc(I)c1.Nc1ncc(C2CCC(=O)NC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc(C2CCC(=O)NC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc(C2CCC(=O)NC2)nc1-c1ccc(C(=O)O)c(F)c1.[2H]CF
InChIInChI=1S/2C24H22F2IN5O3.C16H15FN4O3.C8H9FINO.CH3F.ClH/c2*25-15-5-14(6-16(27)8-15)20(11-33)32-24(35)17-3-1-12(7-18(17)26)22-23(28)30-10-19(31-22)13-2-4-21(34)29-9-13;17-11-5-8(1-3-10(11)16(23)24)14-15(18)20-7-12(21-14)9-2-4-13(22)19-6-9;9-6-1-5(8(11)4-12)2-7(10)3-6;1-2;/h2*1,3,5-8,10,13,20,33H,2,4,9,11H2,(H2,28,30)(H,29,34)(H,32,35);1,3,5,7,9H,2,4,6H2,(H2,18,20)(H,19,22)(H,23,24);1-3,8,12H,4,11H2;1H3;1H/t2*13?,20-;;8-;;/m11.1../s1/i;;;;1D;
InChIKeyXTAFJXFHSCQPLG-LKAWIYKASA-N
XLogP10.12
TPSA424.91 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001869.63
LogP ≤ 510.12
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride with MolForge

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Related Compounds

4-[3-amino-6-[(3R)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045837
4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118046432
4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 118045840
[4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
CID 118046134
[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
CID 118054585
4-[3-amino-6-[(3S)-6-oxopiperidin-3-yl]pyrazin-2-yl]-2-fluoro-N-[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide
CID 134208178
[4-[5-Amino-6-[3-fluoro-4-[[1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
CID 139388774
9-(6-Amino-3-pyridinyl)-3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-amino-3-pyridinyl)-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-(6-amino-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione;9-[6-(hydroxymethyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]pyrimido[5,4-c][1,5]naphthyridine-2,4-dione
CID 157504771
4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;(2S)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol;4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate;tert-butyl 4-[6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]-2-fluorobenzoate
CID 158311999
(2R)-2-methyl-1-(6-nitro-3-pyridinyl)piperazine;[(3R)-3-methyl-4-(6-nitro-3-pyridinyl)piperazin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone;4-[4-(trifluoromethyl)phenyl]benzoic acid;hydrochloride
CID 159709598
4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-N-benzylbenzamide;4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-N-[[3-(dimethylamino)phenyl]methyl]benzamide;4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluoro-N-(pyrazin-2-ylmethyl)benzamide;4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(trifluoromethyl)benzamide
CID 159765726
4-[3-amino-6-[(1S,4S)-3,3-difluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide;[(1S,4S)-4-[5-amino-6-[3-fluoro-4-[[(1S)-1-(3-fluoro-5-methylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]pyrazin-2-yl]-2,2-difluorocyclohexyl] benzoate
CID 160130782

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride?
The IUPAC name of (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride (CID 158077705) is (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride.
What is the SMILES notation for (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride?
The canonical SMILES for (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride is Cl.N[C@H](CO)c1cc(F)cc(I)c1.Nc1ncc(C2CCC(=O)NC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc(C2CCC(=O)NC2)nc1-c1ccc(C(=O)N[C@H](CO)c2cc(F)cc(I)c2)c(F)c1.Nc1ncc(C2CCC(=O)NC2)nc1-c1ccc(C(=O)O)c(F)c1.[2H]CF.
What is the InChIKey of (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride?
The InChIKey is XTAFJXFHSCQPLG-LKAWIYKASA-N. The full InChI is InChI=1S/2C24H22F2IN5O3.C16H15FN4O3.C8H9FINO.CH3F.ClH/c2*25-15-5-14(6-16(27)8-15)20(11-33)32-24(35)17-3-1-12(7-18(17)26)22-23(28)30-10-19(31-22)13-2-4-21(34)29-9-13;17-11-5-8(1-3-10(11)16(23)24)14-15(18)20-7-12(21-14)9-2-4-13(22)19-6-9;9-6-1-5(8(11)4-12)2-7(10)3-6;1-2;/h2*1,3,5-8,10,13,20,33H,2,4,9,11H2,(H2,28,30)(H,29,34)(H,32,35);1,3,5,7,9H,2,4,6H2,(H2,18,20)(H,19,22)(H,23,24);1-3,8,12H,4,11H2;1H3;1H/t2*13?,20-;;8-;;/m11.1../s1/i;;;;1D;.
What are the key properties of (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride?
(2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride has a molecular weight of 1869.63 g/mol, XLogP of 10.12, 17 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(3-fluoro-5-iodophenyl)ethanol;4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluorobenzoic acid;bis(4-[3-amino-6-(6-oxopiperidin-3-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-(3-fluoro-5-iodophenyl)-2-hydroxyethyl]benzamide);deuterio(fluoro)methane;hydrochloride is sourced from PubChem (CID 158077705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).