(3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

C43H41F2N7O4 — CID 139529771

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)cc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C43H41F2N7O4/c1-24-31(6-4-8-33(24)41-50-35-16-26(14-29(18-46)38(35)56-41)20-52-13-11-43(3,23-52)42(54)55)32-7-5-9-34(25(32)2)48-40-37-28(17-36(49-40)39(44)45)15-27(19-47-37)21-51-12-10-30(53)22-51/h4-9,14-17,19,30,39,53H,10-13,20-23H2,1-3H3,(H,48,49)(H,54,55)/t30-,43-/m1/s1
InChIKeyLLCKWXCPDAUVGI-QHKNHCAJSA-N
MW757.84 g/mol
LogP8.14
Rot. Bonds10

About (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 139529771) has the molecular formula C43H41F2N7O4 and a molecular weight of 757.84 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID139529771
Molecular FormulaC43H41F2N7O4
Molecular Weight757.84 g/mol
Exact Mass757.32
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nc(C(F)F)cc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C43H41F2N7O4/c1-24-31(6-4-8-33(24)41-50-35-16-26(14-29(18-46)38(35)56-41)20-52-13-11-43(3,23-52)42(54)55)32-7-5-9-34(25(32)2)48-40-37-28(17-36(49-40)39(44)45)15-27(19-47-37)21-51-12-10-30(53)22-51/h4-9,14-17,19,30,39,53H,10-13,20-23H2,1-3H3,(H,48,49)(H,54,55)/t30-,43-/m1/s1
InChIKeyLLCKWXCPDAUVGI-QHKNHCAJSA-N
XLogP8.14
TPSA151.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.84
LogP ≤ 58.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

Incb-086550
CID 135146787
rac-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25108843
(R)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25151849
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 25151850
US10308644, Example 25
CID 135147995
US10308644, Example 157
CID 135148050
US10308644, Example 169
CID 135148306
US10308644, Example 202
CID 135183289
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((3-(5-(5-fluoro-2-isopropoxyphenyl)pyridin-2-yl)-2-oxooxazolidin-5-yl)methyl)benzamide
CID 25150901
rac-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((3-(5-(5-fluoro-2-isopropoxyphenyl)pyridin-2-yl)-2-oxooxazolidin-5-yl)methyl)benzamide
CID 25152860
(R)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((3-(5-(5-fluoro-2-isopropoxyphenyl)pyridin-2-yl)-2-oxooxazolidin-5-yl)methyl)benzamide
CID 25153700
US10308644, Example 51
CID 135147898

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 139529771) is (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(Nc2nc(C(F)F)cc3cc(CN4CC[C@@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@](C)(C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LLCKWXCPDAUVGI-QHKNHCAJSA-N. The full InChI is InChI=1S/C43H41F2N7O4/c1-24-31(6-4-8-33(24)41-50-35-16-26(14-29(18-46)38(35)56-41)20-52-13-11-43(3,23-52)42(54)55)32-7-5-9-34(25(32)2)48-40-37-28(17-36(49-40)39(44)45)15-27(19-47-37)21-51-12-10-30(53)22-51/h4-9,14-17,19,30,39,53H,10-13,20-23H2,1-3H3,(H,48,49)(H,54,55)/t30-,43-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 757.84 g/mol, XLogP of 8.14, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[3-[[6-(difluoromethyl)-3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 139529771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).