methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate

C38H35F2N5O5 — CID 156788295

IUPACmethyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc2oc(-c3cccc(-c4cccc(Nc5nccc6cc(CO)cnc56)c4C)c3C)nc2cc1OC(F)F
InChIInChI=1S/C38H35F2N5O5/c1-21-26(27-8-5-10-29(22(27)2)43-35-34-24(12-13-41-35)15-23(20-46)18-42-34)7-4-9-28(21)36-44-30-17-32(50-38(39)40)25(16-33(30)49-36)19-45-14-6-11-31(45)37(47)48-3/h4-5,7-10,12-13,15-18,31,38,46H,6,11,14,19-20H2,1-3H3,(H,41,43)/t31-/m0/s1
InChIKeyONNQLUUZNLSQEU-HKBQPEDESA-N
MW679.72 g/mol
LogP7.70
Rot. Bonds10

About methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate (PubChem CID 156788295) has the molecular formula C38H35F2N5O5 and a molecular weight of 679.72 g/mol. Its IUPAC name is methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate
PubChem CID156788295
Molecular FormulaC38H35F2N5O5
Molecular Weight679.72 g/mol
Exact Mass679.26
IUPAC Namemethyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1Cc1cc2oc(-c3cccc(-c4cccc(Nc5nccc6cc(CO)cnc56)c4C)c3C)nc2cc1OC(F)F
InChIInChI=1S/C38H35F2N5O5/c1-21-26(27-8-5-10-29(22(27)2)43-35-34-24(12-13-41-35)15-23(20-46)18-42-34)7-4-9-28(21)36-44-30-17-32(50-38(39)40)25(16-33(30)49-36)19-45-14-6-11-31(45)37(47)48-3/h4-5,7-10,12-13,15-18,31,38,46H,6,11,14,19-20H2,1-3H3,(H,41,43)/t31-/m0/s1
InChIKeyONNQLUUZNLSQEU-HKBQPEDESA-N
XLogP7.70
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.72
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate (CID 156788295) is methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1Cc1cc2oc(-c3cccc(-c4cccc(Nc5nccc6cc(CO)cnc56)c4C)c3C)nc2cc1OC(F)F.
What is the InChIKey of methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is ONNQLUUZNLSQEU-HKBQPEDESA-N. The full InChI is InChI=1S/C38H35F2N5O5/c1-21-26(27-8-5-10-29(22(27)2)43-35-34-24(12-13-41-35)15-23(20-46)18-42-34)7-4-9-28(21)36-44-30-17-32(50-38(39)40)25(16-33(30)49-36)19-45-14-6-11-31(45)37(47)48-3/h4-5,7-10,12-13,15-18,31,38,46H,6,11,14,19-20H2,1-3H3,(H,41,43)/t31-/m0/s1.
What are the key properties of methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 679.72 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 156788295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).