2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid

C34H29F2N5O5 — CID 156788210

IUPAC2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1c(-c2nc3cc(CC4CCCN4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3c(o2)CCNC3)c1C#N
InChIInChI=1S/C34H29F2N5O5/c1-18-21(23-8-3-9-24(25(23)16-37)32-40-27-17-38-11-10-28(27)44-32)6-2-7-22(18)31-39-26-14-19(13-20-5-4-12-41(20)34(42)43)29(46-33(35)36)15-30(26)45-31/h2-3,6-9,14-15,20,33,38H,4-5,10-13,17H2,1H3,(H,42,43)
InChIKeyMADFRYLBVXRQHX-UHFFFAOYSA-N
MW625.63 g/mol
LogP6.93
Rot. Bonds7

About 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid

2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 156788210) has the molecular formula C34H29F2N5O5 and a molecular weight of 625.63 g/mol. Its IUPAC name is 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID156788210
Molecular FormulaC34H29F2N5O5
Molecular Weight625.63 g/mol
Exact Mass625.21
IUPAC Name2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCc1c(-c2nc3cc(CC4CCCN4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3c(o2)CCNC3)c1C#N
InChIInChI=1S/C34H29F2N5O5/c1-18-21(23-8-3-9-24(25(23)16-37)32-40-27-17-38-11-10-28(27)44-32)6-2-7-22(18)31-39-26-14-19(13-20-5-4-12-41(20)34(42)43)29(46-33(35)36)15-30(26)45-31/h2-3,6-9,14-15,20,33,38H,4-5,10-13,17H2,1H3,(H,42,43)
InChIKeyMADFRYLBVXRQHX-UHFFFAOYSA-N
XLogP6.93
TPSA137.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

2-[3-[6-(difluoromethoxy)-5-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-6-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)benzonitrile
CID 155038336
3-[2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-pyrrolidine-2-carbonyl]oxymethyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]propanoic acid
CID 175165380
2-[3-[3-[6-(difluoromethoxy)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-methyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridine
CID 155038305
2-(2-cyanophenyl)-6-[6-(difluoromethoxy)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]benzonitrile
CID 166967277
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-fluoroazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788247
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[(3-methoxyazetidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038318
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[3-[(2R)-5-oxopyrrolidin-2-yl]propyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 164948266
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[6-(difluoromethoxy)-5-[[[(1R,2R)-2-hydroxycyclopentyl]-methylamino]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 156788195
(2S)-1-[[2-[3-[3-[4-[(S)-amino(carboxy)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038137
(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[3-fluoro-5-methoxy-4-(pyrrolidin-1-ylmethyl)phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 157021435
(2S)-1-[[2-[3-[3-[7-cyano-5-[[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038446
(2S)-1-[[2-[3-[3-[4-(diaminomethylideneamino)phenyl]-2-methylphenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 155038129

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid (CID 156788210) is 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid is Cc1c(-c2nc3cc(CC4CCCN4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3c(o2)CCNC3)c1C#N.
What is the InChIKey of 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is MADFRYLBVXRQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O5/c1-18-21(23-8-3-9-24(25(23)16-37)32-40-27-17-38-11-10-28(27)44-32)6-2-7-22(18)31-39-26-14-19(13-20-5-4-12-41(20)34(42)43)29(46-33(35)36)15-30(26)45-31/h2-3,6-9,14-15,20,33,38H,4-5,10-13,17H2,1H3,(H,42,43).
What are the key properties of 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid?
2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 625.63 g/mol, XLogP of 6.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-[2-cyano-3-(4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 156788210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).