(3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C38H37FN6O4 — CID 135147970

IUPAC(3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc(CN3CC[C@@H](O)C3)c2F)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C38H37FN6O4/c1-22-29(30-6-4-8-32(23(30)2)42-36-34(39)25(9-12-41-36)19-45-14-11-28(46)21-45)5-3-7-31(22)37-43-33-16-24(15-27(17-40)35(33)49-37)18-44-13-10-26(20-44)38(47)48/h3-9,12,15-16,26,28,46H,10-11,13-14,18-21H2,1-2H3,(H,41,42)(H,47,48)/t26-,28-/m1/s1
InChIKeyYQJMSASQMTUCSA-IXCJQBJRSA-N
MW660.75 g/mol
LogP6.40
Rot. Bonds9

About (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147970) has the molecular formula C38H37FN6O4 and a molecular weight of 660.75 g/mol. Its IUPAC name is (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147970
Molecular FormulaC38H37FN6O4
Molecular Weight660.75 g/mol
Exact Mass660.29
IUPAC Name(3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccc(CN3CC[C@@H](O)C3)c2F)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C38H37FN6O4/c1-22-29(30-6-4-8-32(23(30)2)42-36-34(39)25(9-12-41-36)19-45-14-11-28(46)21-45)5-3-7-31(22)37-43-33-16-24(15-27(17-40)35(33)49-37)18-44-13-10-26(20-44)38(47)48/h3-9,12,15-16,26,28,46H,10-11,13-14,18-21H2,1-2H3,(H,41,42)(H,47,48)/t26-,28-/m1/s1
InChIKeyYQJMSASQMTUCSA-IXCJQBJRSA-N
XLogP6.40
TPSA138.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147970) is (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nccc(CN3CC[C@@H](O)C3)c2F)cccc1-c1cccc(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YQJMSASQMTUCSA-IXCJQBJRSA-N. The full InChI is InChI=1S/C38H37FN6O4/c1-22-29(30-6-4-8-32(23(30)2)42-36-34(39)25(9-12-41-36)19-45-14-11-28(46)21-45)5-3-7-31(22)37-43-33-16-24(15-27(17-40)35(33)49-37)18-44-13-10-26(20-44)38(47)48/h3-9,12,15-16,26,28,46H,10-11,13-14,18-21H2,1-2H3,(H,41,42)(H,47,48)/t26-,28-/m1/s1.
What are the key properties of (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 660.75 g/mol, XLogP of 6.40, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[7-cyano-2-[3-[3-[[3-fluoro-4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-2-pyridinyl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).