ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate

C38H46N8O6 — CID 58946475

IUPACditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1nn(C(=O)OC(C)(C)C)c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4CCN(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12
InChIInChI=1S/C38H46N8O6/c1-37(2,3)51-35(49)32-29-22-27(10-13-30(29)46(42-32)36(50)52-38(4,5)6)41-34(48)26-14-17-43(23-26)24-31(47)45-20-18-44(19-21-45)28-11-8-25(9-12-28)33-39-15-7-16-40-33/h7-13,15-16,22,26H,14,17-21,23-24H2,1-6H3,(H,41,48)/t26-/m1/s1
InChIKeySEGWJYHVPYSRES-AREMUKBSSA-N
MW710.84 g/mol
LogP4.84
Rot. Bonds7

About ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate

ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate (PubChem CID 58946475) has the molecular formula C38H46N8O6 and a molecular weight of 710.84 g/mol. Its IUPAC name is ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate
PubChem CID58946475
Molecular FormulaC38H46N8O6
Molecular Weight710.84 g/mol
Exact Mass710.35
IUPAC Nameditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)c1nn(C(=O)OC(C)(C)C)c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4CCN(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12
InChIInChI=1S/C38H46N8O6/c1-37(2,3)51-35(49)32-29-22-27(10-13-30(29)46(42-32)36(50)52-38(4,5)6)41-34(48)26-14-17-43(23-26)24-31(47)45-20-18-44(19-21-45)28-11-8-25(9-12-28)33-39-15-7-16-40-33/h7-13,15-16,22,26H,14,17-21,23-24H2,1-6H3,(H,41,48)/t26-/m1/s1
InChIKeySEGWJYHVPYSRES-AREMUKBSSA-N
XLogP4.84
TPSA152.09 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate (CID 58946475) is ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate is CC(C)(C)OC(=O)c1nn(C(=O)OC(C)(C)C)c2ccc(NC(=O)[C@@H]3CCN(CC(=O)N4CCN(c5ccc(-c6ncccn6)cc5)CC4)C3)cc12.
What is the InChIKey of ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate?
The InChIKey is SEGWJYHVPYSRES-AREMUKBSSA-N. The full InChI is InChI=1S/C38H46N8O6/c1-37(2,3)51-35(49)32-29-22-27(10-13-30(29)46(42-32)36(50)52-38(4,5)6)41-34(48)26-14-17-43(23-26)24-31(47)45-20-18-44(19-21-45)28-11-8-25(9-12-28)33-39-15-7-16-40-33/h7-13,15-16,22,26H,14,17-21,23-24H2,1-6H3,(H,41,48)/t26-/m1/s1.
What are the key properties of ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate?
ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate has a molecular weight of 710.84 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-[[(3R)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carbonyl]amino]indazole-1,3-dicarboxylate is sourced from PubChem (CID 58946475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).