2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate

C47H48Cl2F2N8O7 — CID 157267894

IUPAC2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C1CC1.NC(CO)CO.O=C(NC(CO)CO)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C1CC1
InChIInChI=1S/C23H22ClFN4O3.C21H17ClFN3O2.C3H9NO2/c24-14-3-4-19(25)16(7-14)21-8-22(17(10-27-21)13-1-2-13)29-20-5-6-26-9-18(20)23(32)28-15(11-30)12-31;1-28-21(27)16-10-24-7-6-18(16)26-20-9-19(25-11-15(20)12-2-3-12)14-8-13(22)4-5-17(14)23;4-3(1-5)2-6/h3-10,13,15,30-31H,1-2,11-12H2,(H,28,32)(H,26,27,29);4-12H,2-3H2,1H3,(H,24,25,26);3,5-6H,1-2,4H2
InChIKeyAYEXDHIAKLHTOQ-UHFFFAOYSA-N
MW945.85 g/mol
LogP7.28
Rot. Bonds15

About 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate

2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 157267894) has the molecular formula C47H48Cl2F2N8O7 and a molecular weight of 945.85 g/mol. Its IUPAC name is 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID157267894
Molecular FormulaC47H48Cl2F2N8O7
Molecular Weight945.85 g/mol
Exact Mass944.30
IUPAC Name2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C1CC1.NC(CO)CO.O=C(NC(CO)CO)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C1CC1
InChIInChI=1S/C23H22ClFN4O3.C21H17ClFN3O2.C3H9NO2/c24-14-3-4-19(25)16(7-14)21-8-22(17(10-27-21)13-1-2-13)29-20-5-6-26-9-18(20)23(32)28-15(11-30)12-31;1-28-21(27)16-10-24-7-6-18(16)26-20-9-19(25-11-15(20)12-2-3-12)14-8-13(22)4-5-17(14)23;4-3(1-5)2-6/h3-10,13,15,30-31H,1-2,11-12H2,(H,28,32)(H,26,27,29);4-12H,2-3H2,1H3,(H,24,25,26);3,5-6H,1-2,4H2
InChIKeyAYEXDHIAKLHTOQ-UHFFFAOYSA-N
XLogP7.28
TPSA237.96 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500945.85
LogP ≤ 57.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

Synthesis of 4-[[2-(5-chloro-2-fluoro-phenyl)-5-(1-methoxy-1-methyl-ethyl)-4-pyridyl]amino]-N-(2-hydroxypropyl)pyridine-3-carboxamide
CID 118211226
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate
CID 135243072
4-[[2-(5-chloro-2-fluorophenyl)-5-(hydroxymethyl)-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide
CID 135253443
(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-5-prop-1-en-2-yl-2-[3-(trifluoromethyl)phenyl]pyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;N-[(2S)-2-hydroxypropyl]-4-[[5-prop-1-en-2-yl-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]amino]pyridine-3-carboxamide;methyl 4-aminopyridine-3-carboxylate;[3-(trifluoromethyl)phenyl]boronic acid
CID 161719831
(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate
CID 157119919
4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-cyclopropylpyridine-3-carboxamide;cyclopropanamine;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;trimethylalumane
CID 157202767
5-Chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;methyl 5-chloro-6-[[(12-fluoro-5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)carbamoylamino]methyl]pyridine-3-carboxylate
CID 157253143
4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]-N-cyclopropylpyridine-3-carboxamide;bis(4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid);cyclopropanamine;methanol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-ylpyrimidin-4-yl]amino]pyridine-3-carboxylate
CID 157269846
lithium;(2S)-2-aminopropan-1-ol;4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]-N-(1-hydroxypropan-2-yl)pyridine-3-carboxamide;4-[[5-(5-chloro-2-fluorophenyl)-2-(dimethylamino)-6-oxo-1H-pyridin-3-yl]amino]pyridine-3-carboxylate;methane;sulfane
CID 157394538
(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(4-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(4-fluorophenyl)boronic acid;4-[[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methyl 4-aminopyridine-3-carboxylate
CID 157478587
(2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
CID 157479490
(1S)-1-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 157667588

Frequently Asked Questions

What is the IUPAC name of 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate (CID 157267894) is 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C1CC1.NC(CO)CO.O=C(NC(CO)CO)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C1CC1.
What is the InChIKey of 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is AYEXDHIAKLHTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3.C21H17ClFN3O2.C3H9NO2/c24-14-3-4-19(25)16(7-14)21-8-22(17(10-27-21)13-1-2-13)29-20-5-6-26-9-18(20)23(32)28-15(11-30)12-31;1-28-21(27)16-10-24-7-6-18(16)26-20-9-19(25-11-15(20)12-2-3-12)14-8-13(22)4-5-17(14)23;4-3(1-5)2-6/h3-10,13,15,30-31H,1-2,11-12H2,(H,28,32)(H,26,27,29);4-12H,2-3H2,1H3,(H,24,25,26);3,5-6H,1-2,4H2.
What are the key properties of 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate?
2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 945.85 g/mol, XLogP of 7.28, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropane-1,3-diol;4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]-N-(1,3-dihydroxypropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-cyclopropyl-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 157267894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).