3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide — IUPAC name, SMILES, InChIKey & properties

Name: 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide

3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide (PubChem CID 157404220) has the molecular formula C92H91F9N14O5 and a molecular weight of 1643.81 g/mol. Its IUPAC name is 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide.

Molecular Properties

Compound Name	3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide
PubChem CID	157404220
Molecular Formula	C92H91F9N14O5
Molecular Weight	1643.81 g/mol
Exact Mass	1642.72
IUPAC Name	3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide
SMILES	Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnnc2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(CN)nc1.Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C2CCCN2)nc1
InChI	InChI=1S/C32H30F3N5O2.C32H33F3N4O2.C28H28F3N5O/c1-22-6-7-24(18-23(22)8-9-25-20-36-38-30-5-3-2-4-28(25)30)31(42)37-27-11-10-26(29(19-27)32(33,34)35)21-40-14-12-39(13-15-40)16-17-41;1-21-5-8-24(18-23(21)9-6-22-7-11-29(37-20-22)28-4-3-15-36-28)31(40)38-25-10-12-30(27(19-25)32(33,34)35)41-26-13-16-39(2)17-14-26;1-19-2-5-22(14-21(19)6-3-20-4-8-25(16-32)34-17-20)27(37)35-24-9-7-23(26(15-24)28(29,30)31)18-36-12-10-33-11-13-36/h2-7,10-11,18-20,41H,12-17,21H2,1H3,(H,37,42);5,7-8,10-12,18-20,26,28,36H,3-4,13-17H2,1-2H3,(H,38,40);2,4-5,7-9,14-15,17,33H,10-13,16,18,32H2,1H3,(H,35,37)
InChIKey	BNNMCDLEBAADGI-UHFFFAOYSA-N
XLogP	14.60
TPSA	231.36 Å²
H-Bond Donors	7
H-Bond Acceptors	16
Rotatable Bonds	16
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1643.81
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide?

The IUPAC name of 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide (CID 157404220) is 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide.

What is the SMILES notation for 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide?

The canonical SMILES for 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnnc2ccccc12.Cc1ccc(C(=O)Nc2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(CN)nc1.Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc(C2CCCN2)nc1.

What is the InChIKey of 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide?

The InChIKey is BNNMCDLEBAADGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O2.C32H33F3N4O2.C28H28F3N5O/c1-22-6-7-24(18-23(22)8-9-25-20-36-38-30-5-3-2-4-28(25)30)31(42)37-27-11-10-26(29(19-27)32(33,34)35)21-40-14-12-39(13-15-40)16-17-41;1-21-5-8-24(18-23(21)9-6-22-7-11-29(37-20-22)28-4-3-15-36-28)31(40)38-25-10-12-30(27(19-25)32(33,34)35)41-26-13-16-39(2)17-14-26;1-19-2-5-22(14-21(19)6-3-20-4-8-25(16-32)34-17-20)27(37)35-24-9-7-23(26(15-24)28(29,30)31)18-36-12-10-33-11-13-36/h2-7,10-11,18-20,41H,12-17,21H2,1H3,(H,37,42);5,7-8,10-12,18-20,26,28,36H,3-4,13-17H2,1-2H3,(H,38,40);2,4-5,7-9,14-15,17,33H,10-13,16,18,32H2,1H3,(H,35,37).

What are the key properties of 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide?

Where does this data come from?

All data for 3-[2-[6-(aminomethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide;3-(2-cinnolin-4-ylethynyl)-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-[2-(6-pyrrolidin-2-yl-3-pyridinyl)ethynyl]benzamide is sourced from PubChem (CID 157404220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).