(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C39H38F2N6O4 — CID 155038140

IUPAC(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3ccc(CN4CCCC4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C39H38F2N6O4/c1-23-27(8-5-10-29(23)36-43-35-14-13-25(21-47(35)44-36)20-45-15-3-4-16-45)28-9-6-11-30(24(28)2)37-42-31-18-26(22-46-17-7-12-32(46)38(48)49)33(51-39(40)41)19-34(31)50-37/h5-6,8-11,13-14,18-19,21,32,39H,3-4,7,12,15-17,20,22H2,1-2H3,(H,48,49)/t32-/m0/s1
InChIKeyPOMXMYYHOGFTAE-YTTGMZPUSA-N
MW692.77 g/mol
LogP7.73
Rot. Bonds10

About (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038140) has the molecular formula C39H38F2N6O4 and a molecular weight of 692.77 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID155038140
Molecular FormulaC39H38F2N6O4
Molecular Weight692.77 g/mol
Exact Mass692.29
IUPAC Name(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3ccc(CN4CCCC4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C
InChIInChI=1S/C39H38F2N6O4/c1-23-27(8-5-10-29(23)36-43-35-14-13-25(21-47(35)44-36)20-45-15-3-4-16-45)28-9-6-11-30(24(28)2)37-42-31-18-26(22-46-17-7-12-32(46)38(48)49)33(51-39(40)41)19-34(31)50-37/h5-6,8-11,13-14,18-19,21,32,39H,3-4,7,12,15-17,20,22H2,1-2H3,(H,48,49)/t32-/m0/s1
InChIKeyPOMXMYYHOGFTAE-YTTGMZPUSA-N
XLogP7.73
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-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-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038140) is (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3ccc(CN4CCCC4)cn3n2)cccc1-c1cccc(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)c1C.
What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is POMXMYYHOGFTAE-YTTGMZPUSA-N. The full InChI is InChI=1S/C39H38F2N6O4/c1-23-27(8-5-10-29(23)36-43-35-14-13-25(21-47(35)44-36)20-45-15-3-4-16-45)28-9-6-11-30(24(28)2)37-42-31-18-26(22-46-17-7-12-32(46)38(48)49)33(51-39(40)41)19-34(31)50-37/h5-6,8-11,13-14,18-19,21,32,39H,3-4,7,12,15-17,20,22H2,1-2H3,(H,48,49)/t32-/m0/s1.
What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 692.77 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[6-(pyrrolidin-1-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).