(2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate

C18H16ClFN4O3 — CID 138709971

IUPAC(2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1Cl)N1CCO[C@H](c2nc3ncccc3[nH]2)C1
InChIInChI=1S/C18H16ClFN4O3/c19-13-8-12(20)4-3-11(13)10-27-18(25)24-6-7-26-15(9-24)17-22-14-2-1-5-21-16(14)23-17/h1-5,8,15H,6-7,9-10H2,(H,21,22,23)/t15-/m0/s1
InChIKeyXROTXZGJEFVEMB-HNNXBMFYSA-N
MW390.80 g/mol
LogP3.46
Rot. Bonds3

About (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate

(2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate (PubChem CID 138709971) has the molecular formula C18H16ClFN4O3 and a molecular weight of 390.80 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
PubChem CID138709971
Molecular FormulaC18H16ClFN4O3
Molecular Weight390.80 g/mol
Exact Mass390.09
IUPAC Name(2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate
SMILESO=C(OCc1ccc(F)cc1Cl)N1CCO[C@H](c2nc3ncccc3[nH]2)C1
InChIInChI=1S/C18H16ClFN4O3/c19-13-8-12(20)4-3-11(13)10-27-18(25)24-6-7-26-15(9-24)17-22-14-2-1-5-21-16(14)23-17/h1-5,8,15H,6-7,9-10H2,(H,21,22,23)/t15-/m0/s1
InChIKeyXROTXZGJEFVEMB-HNNXBMFYSA-N
XLogP3.46
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
The IUPAC name of (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate (CID 138709971) is (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate.
What is the SMILES notation for (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
The canonical SMILES for (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate is O=C(OCc1ccc(F)cc1Cl)N1CCO[C@H](c2nc3ncccc3[nH]2)C1.
What is the InChIKey of (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
The InChIKey is XROTXZGJEFVEMB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3/c19-13-8-12(20)4-3-11(13)10-27-18(25)24-6-7-26-15(9-24)17-22-14-2-1-5-21-16(14)23-17/h1-5,8,15H,6-7,9-10H2,(H,21,22,23)/t15-/m0/s1.
What are the key properties of (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate?
(2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate has a molecular weight of 390.80 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluorophenyl)methyl (2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)morpholine-4-carboxylate is sourced from PubChem (CID 138709971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).