4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide

C66H78F6N12O2S2 — CID 87364686

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCn4ccc5c(SC(C)C)ccnc54)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/2C33H39F3N6OS/c1-5-40-14-16-41(17-15-40)20-25-8-7-24(18-28(25)33(34,35)36)32(43)39-26-9-6-23(4)29(19-26)38-21-42-13-11-27-30(44-22(2)3)10-12-37-31(27)42;1-5-41-12-14-42(15-13-41)20-24-8-7-23(16-28(24)33(34,35)36)32(43)40-26-9-6-22(4)29(17-26)38-18-25-19-39-31-27(10-11-37-31)30(25)44-21(2)3/h6-13,18-19,22,38H,5,14-17,20-21H2,1-4H3,(H,39,43);6-11,16-17,19,21,38H,5,12-15,18,20H2,1-4H3,(H,37,39)(H,40,43)
InChIKeyOBMUVIZPAWOXGJ-UHFFFAOYSA-N
MW1249.55 g/mol
LogP14.72
Rot. Bonds20

About 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87364686) has the molecular formula C66H78F6N12O2S2 and a molecular weight of 1249.55 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID87364686
Molecular FormulaC66H78F6N12O2S2
Molecular Weight1249.55 g/mol
Exact Mass1248.57
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCn4ccc5c(SC(C)C)ccnc54)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/2C33H39F3N6OS/c1-5-40-14-16-41(17-15-40)20-25-8-7-24(18-28(25)33(34,35)36)32(43)39-26-9-6-23(4)29(19-26)38-21-42-13-11-27-30(44-22(2)3)10-12-37-31(27)42;1-5-41-12-14-42(15-13-41)20-24-8-7-23(16-28(24)33(34,35)36)32(43)40-26-9-6-22(4)29(17-26)38-18-25-19-39-31-27(10-11-37-31)30(25)44-21(2)3/h6-13,18-19,22,38H,5,14-17,20-21H2,1-4H3,(H,39,43);6-11,16-17,19,21,38H,5,12-15,18,20H2,1-4H3,(H,37,39)(H,40,43)
InChIKeyOBMUVIZPAWOXGJ-UHFFFAOYSA-N
XLogP14.72
TPSA141.72 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.55
LogP ≤ 514.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide (CID 87364686) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCn4ccc5c(SC(C)C)ccnc54)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OBMUVIZPAWOXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H39F3N6OS/c1-5-40-14-16-41(17-15-40)20-25-8-7-24(18-28(25)33(34,35)36)32(43)39-26-9-6-23(4)29(19-26)38-21-42-13-11-27-30(44-22(2)3)10-12-37-31(27)42;1-5-41-12-14-42(15-13-41)20-24-8-7-23(16-28(24)33(34,35)36)32(43)40-26-9-6-22(4)29(17-26)38-18-25-19-39-31-27(10-11-37-31)30(25)44-21(2)3/h6-13,18-19,22,38H,5,14-17,20-21H2,1-4H3,(H,39,43);6-11,16-17,19,21,38H,5,12-15,18,20H2,1-4H3,(H,37,39)(H,40,43).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1249.55 g/mol, XLogP of 14.72, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide;4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-propan-2-ylsulfanylpyrrolo[2,3-b]pyridin-1-yl)methylamino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87364686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).