1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C37H37Cl2N5O5 — CID 135147984

IUPAC1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(CN2CC[C@H](O)C2)cnc1OCc1cccc(-c2cccc(-c3nc4cc(CN5CCC(C(=O)O)C5)cc(Cl)c4o3)c2C)c1Cl
InChIInChI=1S/C37H37Cl2N5O5/c1-21-28(30-8-3-5-25(33(30)39)20-48-35-22(2)41-26(15-40-35)18-44-12-10-27(45)19-44)6-4-7-29(21)36-42-32-14-23(13-31(38)34(32)49-36)16-43-11-9-24(17-43)37(46)47/h3-8,13-15,24,27,45H,9-12,16-20H2,1-2H3,(H,46,47)/t24?,27-/m0/s1
InChIKeyRKKOFSJQHVHHPD-WKDCXCOVSA-N
MW702.64 g/mol
LogP6.93
Rot. Bonds10

About 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147984) has the molecular formula C37H37Cl2N5O5 and a molecular weight of 702.64 g/mol. Its IUPAC name is 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147984
Molecular FormulaC37H37Cl2N5O5
Molecular Weight702.64 g/mol
Exact Mass701.22
IUPAC Name1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1nc(CN2CC[C@H](O)C2)cnc1OCc1cccc(-c2cccc(-c3nc4cc(CN5CCC(C(=O)O)C5)cc(Cl)c4o3)c2C)c1Cl
InChIInChI=1S/C37H37Cl2N5O5/c1-21-28(30-8-3-5-25(33(30)39)20-48-35-22(2)41-26(15-40-35)18-44-12-10-27(45)19-44)6-4-7-29(21)36-42-32-14-23(13-31(38)34(32)49-36)16-43-11-9-24(17-43)37(46)47/h3-8,13-15,24,27,45H,9-12,16-20H2,1-2H3,(H,46,47)/t24?,27-/m0/s1
InChIKeyRKKOFSJQHVHHPD-WKDCXCOVSA-N
XLogP6.93
TPSA125.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.64
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

US10308644, Example 1
CID 135148063
US10308644, Example 87
CID 135146691
1-[[7-chloro-2-[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]azetidine-3-carboxylic acid
CID 135146752
US10882844, Example 1008
CID 135183634
US10308644, Example 16
CID 135147759
US10308644, Example 57
CID 135147764
US10308644, Example 82
CID 135147773
US10308644, Example 17
CID 135147774
US10308644, Example 32
CID 135147789
US10308644, Example 150
CID 135147803
US10308644, Example 149
CID 135147833
US10308644, Example 77
CID 135147835

Frequently Asked Questions

What is the IUPAC name of 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147984) is 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1nc(CN2CC[C@H](O)C2)cnc1OCc1cccc(-c2cccc(-c3nc4cc(CN5CCC(C(=O)O)C5)cc(Cl)c4o3)c2C)c1Cl.
What is the InChIKey of 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is RKKOFSJQHVHHPD-WKDCXCOVSA-N. The full InChI is InChI=1S/C37H37Cl2N5O5/c1-21-28(30-8-3-5-25(33(30)39)20-48-35-22(2)41-26(15-40-35)18-44-12-10-27(45)19-44)6-4-7-29(21)36-42-32-14-23(13-31(38)34(32)49-36)16-43-11-9-24(17-43)37(46)47/h3-8,13-15,24,27,45H,9-12,16-20H2,1-2H3,(H,46,47)/t24?,27-/m0/s1.
What are the key properties of 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 702.64 g/mol, XLogP of 6.93, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[7-chloro-2-[3-[2-chloro-3-[[5-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-3-methylpyrazin-2-yl]oxymethyl]phenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).