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

C37H33F2N5O5 — CID 175360660

IUPAC[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESCc1c(Nc2nccc3cc(CO)cnc23)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(COC(=O)[C@@H]4CCCN4)cc3o2)c1C
InChIInChI=1S/C37H33F2N5O5/c1-20-25(26-7-4-9-28(21(26)2)43-34-33-23(11-13-41-34)14-22(18-45)17-42-33)6-3-8-27(20)35-44-30-16-31(49-37(38)39)24(15-32(30)48-35)19-47-36(46)29-10-5-12-40-29/h3-4,6-9,11,13-17,29,37,40,45H,5,10,12,18-19H2,1-2H3,(H,41,43)/t29-/m0/s1
InChIKeyLANOEDKEZVYREM-LJAQVGFWSA-N
MW665.70 g/mol
LogP7.35
Rot. Bonds10

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

[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 175360660) has the molecular formula C37H33F2N5O5 and a molecular weight of 665.70 g/mol. Its IUPAC name is [5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate
PubChem CID175360660
Molecular FormulaC37H33F2N5O5
Molecular Weight665.70 g/mol
Exact Mass665.24
IUPAC Name[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESCc1c(Nc2nccc3cc(CO)cnc23)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(COC(=O)[C@@H]4CCCN4)cc3o2)c1C
InChIInChI=1S/C37H33F2N5O5/c1-20-25(26-7-4-9-28(21(26)2)43-34-33-23(11-13-41-34)14-22(18-45)17-42-33)6-3-8-27(20)35-44-30-16-31(49-37(38)39)24(15-32(30)48-35)19-47-36(46)29-10-5-12-40-29/h3-4,6-9,11,13-17,29,37,40,45H,5,10,12,18-19H2,1-2H3,(H,41,43)/t29-/m0/s1
InChIKeyLANOEDKEZVYREM-LJAQVGFWSA-N
XLogP7.35
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 57.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate (CID 175360660) is [5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate is Cc1c(Nc2nccc3cc(CO)cnc23)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(COC(=O)[C@@H]4CCCN4)cc3o2)c1C.
What is the InChIKey of [5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is LANOEDKEZVYREM-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H33F2N5O5/c1-20-25(26-7-4-9-28(21(26)2)43-34-33-23(11-13-41-34)14-22(18-45)17-42-33)6-3-8-27(20)35-44-30-16-31(49-37(38)39)24(15-32(30)48-35)19-47-36(46)29-10-5-12-40-29/h3-4,6-9,11,13-17,29,37,40,45H,5,10,12,18-19H2,1-2H3,(H,41,43)/t29-/m0/s1.
What are the key properties of [5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate?
[5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 665.70 g/mol, XLogP of 7.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethoxy)-2-[3-[3-[[3-(hydroxymethyl)-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-6-yl]methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 175360660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).