methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

C24H19F3N6O3 — CID 167370654

IUPACmethyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(-c4ncc(C#N)[nH]4)cc3F)nc3cc(F)ccn23)C1
InChIInChI=1S/C24H19F3N6O3/c1-35-24(34)32-4-5-36-16(12-32)9-19-22(31-20-8-14(25)2-3-33(19)20)21-17(26)6-13(7-18(21)27)23-29-11-15(10-28)30-23/h2-3,6-8,11,16H,4-5,9,12H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeyPRXIFQFVJCCNKO-INIZCTEOSA-N
MW496.45 g/mol
LogP3.69
Rot. Bonds4

About methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate

methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (PubChem CID 167370654) has the molecular formula C24H19F3N6O3 and a molecular weight of 496.45 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
PubChem CID167370654
Molecular FormulaC24H19F3N6O3
Molecular Weight496.45 g/mol
Exact Mass496.15
IUPAC Namemethyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
SMILESCOC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(-c4ncc(C#N)[nH]4)cc3F)nc3cc(F)ccn23)C1
InChIInChI=1S/C24H19F3N6O3/c1-35-24(34)32-4-5-36-16(12-32)9-19-22(31-20-8-14(25)2-3-33(19)20)21-17(26)6-13(7-18(21)27)23-29-11-15(10-28)30-23/h2-3,6-8,11,16H,4-5,9,12H2,1H3,(H,29,30)/t16-/m0/s1
InChIKeyPRXIFQFVJCCNKO-INIZCTEOSA-N
XLogP3.69
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The IUPAC name of methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate (CID 167370654) is methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The canonical SMILES for methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is COC(=O)N1CCO[C@@H](Cc2c(-c3c(F)cc(-c4ncc(C#N)[nH]4)cc3F)nc3cc(F)ccn23)C1.
What is the InChIKey of methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
The InChIKey is PRXIFQFVJCCNKO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H19F3N6O3/c1-35-24(34)32-4-5-36-16(12-32)9-19-22(31-20-8-14(25)2-3-33(19)20)21-17(26)6-13(7-18(21)27)23-29-11-15(10-28)30-23/h2-3,6-8,11,16H,4-5,9,12H2,1H3,(H,29,30)/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate?
methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate has a molecular weight of 496.45 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-(5-cyano-1H-imidazol-2-yl)-2,6-difluorophenyl]-7-fluoroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 167370654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).