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

C66H78F6N12O2S2 — CID 87364685

IUPAC4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(N(C)c4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(N(C)c4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/2C33H39F3N6OS/c2*1-6-41-13-15-42(16-14-41)20-24-9-8-23(17-27(24)33(34,35)36)32(43)39-25-10-7-22(4)28(18-25)40(5)29-19-38-31-26(11-12-37-31)30(29)44-21(2)3/h2*7-12,17-19,21H,6,13-16,20H2,1-5H3,(H,37,38)(H,39,43)
InChIKeyCDEPXHVORGPJPC-UHFFFAOYSA-N
MW1249.55 g/mol
LogP15.10
Rot. Bonds18

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

4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 87364685) 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-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID87364685
Molecular FormulaC66H78F6N12O2S2
Molecular Weight1249.55 g/mol
Exact Mass1248.57
IUPAC Name4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(N(C)c4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(N(C)c4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/2C33H39F3N6OS/c2*1-6-41-13-15-42(16-14-41)20-24-9-8-23(17-27(24)33(34,35)36)32(43)39-25-10-7-22(4)28(18-25)40(5)29-19-38-31-26(11-12-37-31)30(29)44-21(2)3/h2*7-12,17-19,21H,6,13-16,20H2,1-5H3,(H,37,38)(H,39,43)
InChIKeyCDEPXHVORGPJPC-UHFFFAOYSA-N
XLogP15.10
TPSA135.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.55
LogP ≤ 515.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 87364685) is 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(N(C)c4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(N(C)c4cnc5[nH]ccc5c4SC(C)C)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is CDEPXHVORGPJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H39F3N6OS/c2*1-6-41-13-15-42(16-14-41)20-24-9-8-23(17-27(24)33(34,35)36)32(43)39-25-10-7-22(4)28(18-25)40(5)29-19-38-31-26(11-12-37-31)30(29)44-21(2)3/h2*7-12,17-19,21H,6,13-16,20H2,1-5H3,(H,37,38)(H,39,43).
What are the key properties of 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1249.55 g/mol, XLogP of 15.10, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[methyl-(4-propan-2-ylsulfanyl-1H-pyrrolo[2,3-b]pyridin-5-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87364685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).