(2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C37H39F2N5O4 — CID 175157230

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C1=CC=CC(c2cnc(CN3CCCC3)cn2)(c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)C1C
InChIInChI=1S/C37H39F2N5O4/c1-23-9-3-4-10-27(23)28-11-7-13-37(24(28)2,33-20-40-26(19-41-33)22-43-14-5-6-15-43)35-42-29-17-25(21-44-16-8-12-30(44)34(45)46)31(48-36(38)39)18-32(29)47-35/h3-4,7,9-11,13,17-20,24,30,36H,5-6,8,12,14-16,21-22H2,1-2H3,(H,45,46)/t24?,30-,37?/m0/s1
InChIKeyGFCMFISSGRKARO-UHXRVQTJSA-N
MW655.75 g/mol
LogP6.75
Rot. Bonds10

About (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175157230) has the molecular formula C37H39F2N5O4 and a molecular weight of 655.75 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID175157230
Molecular FormulaC37H39F2N5O4
Molecular Weight655.75 g/mol
Exact Mass655.30
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1C1=CC=CC(c2cnc(CN3CCCC3)cn2)(c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)C1C
InChIInChI=1S/C37H39F2N5O4/c1-23-9-3-4-10-27(23)28-11-7-13-37(24(28)2,33-20-40-26(19-41-33)22-43-14-5-6-15-43)35-42-29-17-25(21-44-16-8-12-30(44)34(45)46)31(48-36(38)39)18-32(29)47-35/h3-4,7,9-11,13,17-20,24,30,36H,5-6,8,12,14-16,21-22H2,1-2H3,(H,45,46)/t24?,30-,37?/m0/s1
InChIKeyGFCMFISSGRKARO-UHXRVQTJSA-N
XLogP6.75
TPSA104.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.75
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175157230) is (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1C1=CC=CC(c2cnc(CN3CCCC3)cn2)(c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)C1C.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GFCMFISSGRKARO-UHXRVQTJSA-N. The full InChI is InChI=1S/C37H39F2N5O4/c1-23-9-3-4-10-27(23)28-11-7-13-37(24(28)2,33-20-40-26(19-41-33)22-43-14-5-6-15-43)35-42-29-17-25(21-44-16-8-12-30(44)34(45)46)31(48-36(38)39)18-32(29)47-35/h3-4,7,9-11,13,17-20,24,30,36H,5-6,8,12,14-16,21-22H2,1-2H3,(H,45,46)/t24?,30-,37?/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 655.75 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[6-methyl-5-(2-methylphenyl)-1-[5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175157230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).