(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-carboxylic acid

C37H33F2N5O5 — CID 175360658

IUPAC(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-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CO)cnc23)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)c1C
InChIInChI=1S/C37H33F2N5O5/c1-20-25(26-7-4-9-28(21(26)2)42-34-33-23(11-12-40-34)14-22(19-45)17-41-33)6-3-8-27(20)35-43-29-16-31(49-37(38)39)24(15-32(29)48-35)18-44-13-5-10-30(44)36(46)47/h3-4,6-9,11-12,14-17,30,37,45H,5,10,13,18-19H2,1-2H3,(H,40,42)(H,46,47)/t30-/m0/s1
InChIKeyJKFVQMHEQLJJSH-PMERELPUSA-N
MW665.70 g/mol
LogP7.61
Rot. Bonds10

About (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-carboxylic acid

(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-carboxylic acid (PubChem CID 175360658) has the molecular formula C37H33F2N5O5 and a molecular weight of 665.70 g/mol. Its IUPAC name is (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-carboxylic acid.

Molecular Properties

Compound Name(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-carboxylic acid
PubChem CID175360658
Molecular FormulaC37H33F2N5O5
Molecular Weight665.70 g/mol
Exact Mass665.24
IUPAC Name(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-carboxylic acid
SMILESCc1c(Nc2nccc3cc(CO)cnc23)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)c1C
InChIInChI=1S/C37H33F2N5O5/c1-20-25(26-7-4-9-28(21(26)2)42-34-33-23(11-12-40-34)14-22(19-45)17-41-33)6-3-8-27(20)35-43-29-16-31(49-37(38)39)24(15-32(29)48-35)18-44-13-5-10-30(44)36(46)47/h3-4,6-9,11-12,14-17,30,37,45H,5,10,13,18-19H2,1-2H3,(H,40,42)(H,46,47)/t30-/m0/s1
InChIKeyJKFVQMHEQLJJSH-PMERELPUSA-N
XLogP7.61
TPSA133.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 57.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-carboxylic acid?
The IUPAC name of (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-carboxylic acid (CID 175360658) is (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-carboxylic acid.
What is the SMILES notation for (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-carboxylic acid?
The canonical SMILES for (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-carboxylic acid is Cc1c(Nc2nccc3cc(CO)cnc23)cccc1-c1cccc(-c2nc3cc(OC(F)F)c(CN4CCC[C@H]4C(=O)O)cc3o2)c1C.
What is the InChIKey of (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-carboxylic acid?
The InChIKey is JKFVQMHEQLJJSH-PMERELPUSA-N. The full InChI is InChI=1S/C37H33F2N5O5/c1-20-25(26-7-4-9-28(21(26)2)42-34-33-23(11-12-40-34)14-22(19-45)17-41-33)6-3-8-27(20)35-43-29-16-31(49-37(38)39)24(15-32(29)48-35)18-44-13-5-10-30(44)36(46)47/h3-4,6-9,11-12,14-17,30,37,45H,5,10,13,18-19H2,1-2H3,(H,40,42)(H,46,47)/t30-/m0/s1.
What are the key properties of (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-carboxylic acid?
(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-carboxylic acid has a molecular weight of 665.70 g/mol, XLogP of 7.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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-carboxylic acid is sourced from PubChem (CID 175360658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).