[6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate

C38H37F3N4O4 — CID 175360625

IUPAC[6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESCc1c(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2cnc(CN3CCCC3)cc2F)c1C
InChIInChI=1S/C38H37F3N4O4/c1-22-26(8-5-10-28(22)30-19-43-25(17-31(30)39)20-45-14-3-4-15-45)27-9-6-11-29(23(27)2)36-44-33-16-24(21-47-37(46)32-12-7-13-42-32)34(49-38(40)41)18-35(33)48-36/h5-6,8-11,16-19,32,38,42H,3-4,7,12-15,20-21H2,1-2H3/t32-/m0/s1
InChIKeyLBFPIOJWCGZXAN-YTTGMZPUSA-N
MW670.73 g/mol
LogP7.97
Rot. Bonds10

About [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate

[6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (PubChem CID 175360625) has the molecular formula C38H37F3N4O4 and a molecular weight of 670.73 g/mol. Its IUPAC name is [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
PubChem CID175360625
Molecular FormulaC38H37F3N4O4
Molecular Weight670.73 g/mol
Exact Mass670.28
IUPAC Name[6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate
SMILESCc1c(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2cnc(CN3CCCC3)cc2F)c1C
InChIInChI=1S/C38H37F3N4O4/c1-22-26(8-5-10-28(22)30-19-43-25(17-31(30)39)20-45-14-3-4-15-45)27-9-6-11-29(23(27)2)36-44-33-16-24(21-47-37(46)32-12-7-13-42-32)34(49-38(40)41)18-35(33)48-36/h5-6,8-11,16-19,32,38,42H,3-4,7,12-15,20-21H2,1-2H3/t32-/m0/s1
InChIKeyLBFPIOJWCGZXAN-YTTGMZPUSA-N
XLogP7.97
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.73
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate (CID 175360625) is [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is Cc1c(-c2nc3cc(COC(=O)[C@@H]4CCCN4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2cnc(CN3CCCC3)cc2F)c1C.
What is the InChIKey of [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?
The InChIKey is LBFPIOJWCGZXAN-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H37F3N4O4/c1-22-26(8-5-10-28(22)30-19-43-25(17-31(30)39)20-45-14-3-4-15-45)27-9-6-11-29(23(27)2)36-44-33-16-24(21-47-37(46)32-12-7-13-42-32)34(49-38(40)41)18-35(33)48-36/h5-6,8-11,16-19,32,38,42H,3-4,7,12-15,20-21H2,1-2H3/t32-/m0/s1.
What are the key properties of [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate?
[6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate has a molecular weight of 670.73 g/mol, XLogP of 7.97, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethoxy)-2-[3-[3-[4-fluoro-6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 175360625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).