2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide

C39H46ClF3N6O3 — CID 134568266

IUPAC2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide
SMILESC=C(N/C=C(\C)c1ccc(-c2cc(Cl)c(C(=O)Nc3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)cc2OC(F)(F)F)cc1)C1CC(C)CN1C
InChIInChI=1S/C39H46ClF3N6O3/c1-24-18-33(47(7)23-24)26(3)44-21-25(2)27-8-10-28(11-9-27)30-19-32(40)31(20-34(30)52-39(41,42)43)36(50)46-29-12-13-35(45-22-29)48-14-16-49(17-15-48)37(51)38(4,5)6/h8-13,19-22,24,33,44H,3,14-18,23H2,1-2,4-7H3,(H,46,50)/b25-21+
InChIKeyOHCFVTNDWCVTRS-NJNXFGOHSA-N
MW739.28 g/mol
LogP8.05
Rot. Bonds9

About 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide

2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide (PubChem CID 134568266) has the molecular formula C39H46ClF3N6O3 and a molecular weight of 739.28 g/mol. Its IUPAC name is 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide
PubChem CID134568266
Molecular FormulaC39H46ClF3N6O3
Molecular Weight739.28 g/mol
Exact Mass738.33
IUPAC Name2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide
SMILESC=C(N/C=C(\C)c1ccc(-c2cc(Cl)c(C(=O)Nc3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)cc2OC(F)(F)F)cc1)C1CC(C)CN1C
InChIInChI=1S/C39H46ClF3N6O3/c1-24-18-33(47(7)23-24)26(3)44-21-25(2)27-8-10-28(11-9-27)30-19-32(40)31(20-34(30)52-39(41,42)43)36(50)46-29-12-13-35(45-22-29)48-14-16-49(17-15-48)37(51)38(4,5)6/h8-13,19-22,24,33,44H,3,14-18,23H2,1-2,4-7H3,(H,46,50)/b25-21+
InChIKeyOHCFVTNDWCVTRS-NJNXFGOHSA-N
XLogP8.05
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.28
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide?
The IUPAC name of 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide (CID 134568266) is 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide is C=C(N/C=C(\C)c1ccc(-c2cc(Cl)c(C(=O)Nc3ccc(N4CCN(C(=O)C(C)(C)C)CC4)nc3)cc2OC(F)(F)F)cc1)C1CC(C)CN1C.
What is the InChIKey of 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide?
The InChIKey is OHCFVTNDWCVTRS-NJNXFGOHSA-N. The full InChI is InChI=1S/C39H46ClF3N6O3/c1-24-18-33(47(7)23-24)26(3)44-21-25(2)27-8-10-28(11-9-27)30-19-32(40)31(20-34(30)52-39(41,42)43)36(50)46-29-12-13-35(45-22-29)48-14-16-49(17-15-48)37(51)38(4,5)6/h8-13,19-22,24,33,44H,3,14-18,23H2,1-2,4-7H3,(H,46,50)/b25-21+.
What are the key properties of 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide?
2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide has a molecular weight of 739.28 g/mol, XLogP of 8.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-3-pyridinyl]-4-[4-[(E)-1-[1-(1,4-dimethylpyrrolidin-2-yl)ethenylamino]prop-1-en-2-yl]phenyl]-5-(trifluoromethoxy)benzamide is sourced from PubChem (CID 134568266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).