N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride

C35H37ClF2I2N4O6 — CID 159528212

IUPACN-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride
SMILESCC1(C)OC[C@H](CNC(=O)c2ccncc2Cc2ccc(I)cc2F)O1.Cl.O=C(NC[C@H](O)CO)c1ccncc1Cc1ccc(I)cc1F
InChIInChI=1S/C19H20FIN2O3.C16H16FIN2O3.ClH/c1-19(2)25-11-15(26-19)10-23-18(24)16-5-6-22-9-13(16)7-12-3-4-14(21)8-17(12)20;17-15-6-12(18)2-1-10(15)5-11-7-19-4-3-14(11)16(23)20-8-13(22)9-21;/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,23,24);1-4,6-7,13,21-22H,5,8-9H2,(H,20,23);1H/t15-;13-;/m00./s1
InChIKeyPXDSWOQWCJYXCO-XCRQIHEVSA-N
MW936.96 g/mol
LogP5.22
Rot. Bonds11

About N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride

N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride (PubChem CID 159528212) has the molecular formula C35H37ClF2I2N4O6 and a molecular weight of 936.96 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride
PubChem CID159528212
Molecular FormulaC35H37ClF2I2N4O6
Molecular Weight936.96 g/mol
Exact Mass936.05
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride
SMILESCC1(C)OC[C@H](CNC(=O)c2ccncc2Cc2ccc(I)cc2F)O1.Cl.O=C(NC[C@H](O)CO)c1ccncc1Cc1ccc(I)cc1F
InChIInChI=1S/C19H20FIN2O3.C16H16FIN2O3.ClH/c1-19(2)25-11-15(26-19)10-23-18(24)16-5-6-22-9-13(16)7-12-3-4-14(21)8-17(12)20;17-15-6-12(18)2-1-10(15)5-11-7-19-4-3-14(11)16(23)20-8-13(22)9-21;/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,23,24);1-4,6-7,13,21-22H,5,8-9H2,(H,20,23);1H/t15-;13-;/m00./s1
InChIKeyPXDSWOQWCJYXCO-XCRQIHEVSA-N
XLogP5.22
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.96
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-[3-[(2-fluoro-4-iodophenyl)methyl]-4-pyridinyl]-4,5-dihydroxypentan-1-one
CID 58431489
N-[(1R)-1,2-dihydroxyethoxy]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide
CID 163863408
3-[(2-fluoro-4-iodophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyridine-4-carboxamide
CID 58431576
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-iodobenzamide
CID 44756377
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzamide
CID 58196893
2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazol-6-yl]ethanone;4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,2,3-benzothiadiazole-6-carboxylic acid;methane;hydrochloride
CID 159517271
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-iodobenzamide
CID 103762608
5-chloro-N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-methylbenzamide
CID 103842932
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2-(methylamino)benzamide
CID 107390214
tert-butyl 2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-4-fluoro-6-[(2-fluoro-4-iodophenyl)methyl]benzoate
CID 58146034
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,5-dimethylbenzamide
CID 113264578
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-5-methyl-1H-pyrazole-4-carboxamide
CID 113264583

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride (CID 159528212) is N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride is CC1(C)OC[C@H](CNC(=O)c2ccncc2Cc2ccc(I)cc2F)O1.Cl.O=C(NC[C@H](O)CO)c1ccncc1Cc1ccc(I)cc1F.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride?
The InChIKey is PXDSWOQWCJYXCO-XCRQIHEVSA-N. The full InChI is InChI=1S/C19H20FIN2O3.C16H16FIN2O3.ClH/c1-19(2)25-11-15(26-19)10-23-18(24)16-5-6-22-9-13(16)7-12-3-4-14(21)8-17(12)20;17-15-6-12(18)2-1-10(15)5-11-7-19-4-3-14(11)16(23)20-8-13(22)9-21;/h3-6,8-9,15H,7,10-11H2,1-2H3,(H,23,24);1-4,6-7,13,21-22H,5,8-9H2,(H,20,23);1H/t15-;13-;/m00./s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride?
N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride has a molecular weight of 936.96 g/mol, XLogP of 5.22, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;N-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-[(2-fluoro-4-iodophenyl)methyl]pyridine-4-carboxamide;hydrochloride is sourced from PubChem (CID 159528212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).