dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate

C38H32F3N7O4 — CID 58754698

IUPACdibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)C(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)C1
InChIInChI=1S/C38H32F3N7O4/c39-38(40,41)29-17-9-7-15-27(29)34-42-31(21-33(43-34)44-35-28-16-8-10-18-30(28)45-46-35)32-22-47(36(49)51-23-25-11-3-1-4-12-25)19-20-48(32)37(50)52-24-26-13-5-2-6-14-26/h1-18,21,32H,19-20,22-24H2,(H2,42,43,44,45,46)
InChIKeyHGUFYPPDMQXZJT-UHFFFAOYSA-N
MW707.71 g/mol
LogP8.11
Rot. Bonds8

About dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate

dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate (PubChem CID 58754698) has the molecular formula C38H32F3N7O4 and a molecular weight of 707.71 g/mol. Its IUPAC name is dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate
PubChem CID58754698
Molecular FormulaC38H32F3N7O4
Molecular Weight707.71 g/mol
Exact Mass707.25
IUPAC Namedibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)C(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)C1
InChIInChI=1S/C38H32F3N7O4/c39-38(40,41)29-17-9-7-15-27(29)34-42-31(21-33(43-34)44-35-28-16-8-10-18-30(28)45-46-35)32-22-47(36(49)51-23-25-11-3-1-4-12-25)19-20-48(32)37(50)52-24-26-13-5-2-6-14-26/h1-18,21,32H,19-20,22-24H2,(H2,42,43,44,45,46)
InChIKeyHGUFYPPDMQXZJT-UHFFFAOYSA-N
XLogP8.11
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.71
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate?
The IUPAC name of dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate (CID 58754698) is dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate?
The canonical SMILES for dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)OCc2ccccc2)C(c2cc(Nc3n[nH]c4ccccc34)nc(-c3ccccc3C(F)(F)F)n2)C1.
What is the InChIKey of dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate?
The InChIKey is HGUFYPPDMQXZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N7O4/c39-38(40,41)29-17-9-7-15-27(29)34-42-31(21-33(43-34)44-35-28-16-8-10-18-30(28)45-46-35)32-22-47(36(49)51-23-25-11-3-1-4-12-25)19-20-48(32)37(50)52-24-26-13-5-2-6-14-26/h1-18,21,32H,19-20,22-24H2,(H2,42,43,44,45,46).
What are the key properties of dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate?
dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate has a molecular weight of 707.71 g/mol, XLogP of 8.11, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 58754698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).