(3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C39H38N8O4 — CID 135147914

IUPAC(3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccn3c(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C39H38N8O4/c1-23-30(5-3-7-32(23)38-44-34-16-25(15-27(17-40)35(34)51-38)19-45-12-9-26(20-45)39(49)50)31-6-4-8-33(24(31)2)43-36-37-42-18-28(47(37)14-11-41-36)21-46-13-10-29(48)22-46/h3-8,11,14-16,18,26,29,48H,9-10,12-13,19-22H2,1-2H3,(H,41,43)(H,49,50)/t26-,29-/m0/s1
InChIKeyVHPMBOCKWNBFNA-WNJJXGMVSA-N
MW682.79 g/mol
LogP5.91
Rot. Bonds9

About (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147914) has the molecular formula C39H38N8O4 and a molecular weight of 682.79 g/mol. Its IUPAC name is (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147914
Molecular FormulaC39H38N8O4
Molecular Weight682.79 g/mol
Exact Mass682.30
IUPAC Name(3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(Nc2nccn3c(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C
InChIInChI=1S/C39H38N8O4/c1-23-30(5-3-7-32(23)38-44-34-16-25(15-27(17-40)35(34)51-38)19-45-12-9-26(20-45)39(49)50)31-6-4-8-33(24(31)2)43-36-37-42-18-28(47(37)14-11-41-36)21-46-13-10-29(48)22-46/h3-8,11,14-16,18,26,29,48H,9-10,12-13,19-22H2,1-2H3,(H,41,43)(H,49,50)/t26-,29-/m0/s1
InChIKeyVHPMBOCKWNBFNA-WNJJXGMVSA-N
XLogP5.91
TPSA156.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.79
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]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 (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147914) is (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(Nc2nccn3c(CN4CC[C@H](O)C4)cnc23)cccc1-c1cccc(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)c1C.
What is the InChIKey of (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VHPMBOCKWNBFNA-WNJJXGMVSA-N. The full InChI is InChI=1S/C39H38N8O4/c1-23-30(5-3-7-32(23)38-44-34-16-25(15-27(17-40)35(34)51-38)19-45-12-9-26(20-45)39(49)50)31-6-4-8-33(24(31)2)43-36-37-42-18-28(47(37)14-11-41-36)21-46-13-10-29(48)22-46/h3-8,11,14-16,18,26,29,48H,9-10,12-13,19-22H2,1-2H3,(H,41,43)(H,49,50)/t26-,29-/m0/s1.
What are the key properties of (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 682.79 g/mol, XLogP of 5.91, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[7-cyano-2-[3-[3-[[3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).