methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate

C24H26ClFN4O3 — CID 135243072

IUPACmethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)CN[C@@H](C)CO
InChIInChI=1S/C24H26ClFN4O3/c1-14(10-28-15(2)13-31)18-12-29-22(17-8-16(25)4-5-20(17)26)9-23(18)30-21-6-7-27-11-19(21)24(32)33-3/h4-9,11-12,14-15,28,31H,10,13H2,1-3H3,(H,27,29,30)/t14?,15-/m0/s1
InChIKeyNWMPGZBMVYJCDI-LOACHALJSA-N
MW472.95 g/mol
LogP4.54
Rot. Bonds9

About methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate

methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate (PubChem CID 135243072) has the molecular formula C24H26ClFN4O3 and a molecular weight of 472.95 g/mol. Its IUPAC name is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate
PubChem CID135243072
Molecular FormulaC24H26ClFN4O3
Molecular Weight472.95 g/mol
Exact Mass472.17
IUPAC Namemethyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)CN[C@@H](C)CO
InChIInChI=1S/C24H26ClFN4O3/c1-14(10-28-15(2)13-31)18-12-29-22(17-8-16(25)4-5-20(17)26)9-23(18)30-21-6-7-27-11-19(21)24(32)33-3/h4-9,11-12,14-15,28,31H,10,13H2,1-3H3,(H,27,29,30)/t14?,15-/m0/s1
InChIKeyNWMPGZBMVYJCDI-LOACHALJSA-N
XLogP4.54
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.95
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate?
The IUPAC name of 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) is methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate is COC(=O)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)ncc1C(C)CN[C@@H](C)CO.
What is the InChIKey of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate?
The InChIKey is NWMPGZBMVYJCDI-LOACHALJSA-N. The full InChI is InChI=1S/C24H26ClFN4O3/c1-14(10-28-15(2)13-31)18-12-29-22(17-8-16(25)4-5-20(17)26)9-23(18)30-21-6-7-27-11-19(21)24(32)33-3/h4-9,11-12,14-15,28,31H,10,13H2,1-3H3,(H,27,29,30)/t14?,15-/m0/s1.
What are the key properties of methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate?
methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate has a molecular weight of 472.95 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-[1-[[(2S)-1-hydroxypropan-2-yl]amino]propan-2-yl]-4-pyridinyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 135243072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).