2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)

C76H63F6N13O3 — CID 157171132

IUPAC2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)
SMILESC=C(C)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C)c4)c(C#N)c3)nc2)CC1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1
InChIInChI=1S/C28H29N5O.2C24H17F3N4O/c1-20(2)32-10-12-33(13-11-32)26-6-5-25(31-19-26)17-27(34)16-22-4-7-28(24(15-22)18-29)23-8-9-30-21(3)14-23;2*25-24(26,27)22-12-16(4-7-21(22)17-8-10-30-31-15-17)11-20(32)13-19-6-5-18(14-29-19)23-3-1-2-9-28-23/h4-9,14-15,19H,1,10-13,16-17H2,2-3H3;2*1-10,12,14-15H,11,13H2
InChIKeyANLZADAQCABZCS-UHFFFAOYSA-N
MW1320.42 g/mol
LogP14.28
Rot. Bonds19

About 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)

2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) (PubChem CID 157171132) has the molecular formula C76H63F6N13O3 and a molecular weight of 1320.42 g/mol. Its IUPAC name is 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one).

Molecular Properties

Compound Name2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)
PubChem CID157171132
Molecular FormulaC76H63F6N13O3
Molecular Weight1320.42 g/mol
Exact Mass1319.51
IUPAC Name2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)
SMILESC=C(C)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C)c4)c(C#N)c3)nc2)CC1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1
InChIInChI=1S/C28H29N5O.2C24H17F3N4O/c1-20(2)32-10-12-33(13-11-32)26-6-5-25(31-19-26)17-27(34)16-22-4-7-28(24(15-22)18-29)23-8-9-30-21(3)14-23;2*25-24(26,27)22-12-16(4-7-21(22)17-8-10-30-31-15-17)11-20(32)13-19-6-5-18(14-29-19)23-3-1-2-9-28-23/h4-9,14-15,19H,1,10-13,16-17H2,2-3H3;2*1-10,12,14-15H,11,13H2
InChIKeyANLZADAQCABZCS-UHFFFAOYSA-N
XLogP14.28
TPSA210.38 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.42
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-chloro-4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]acetamide;2-[3-cyano-4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 160664968
2-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
CID 58447863
2-[3-cyano-4-(2-fluoro-4-pyridinyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
CID 58447671
2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 58447787
2-[3-cyano-4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
CID 58447780
5-(aminomethyl)-2-(2-methyl-4-pyridinyl)benzonitrile
CID 164941096
1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[3-fluoro-4-(2-methyl-4-pyridinyl)phenyl]propan-1-one
CID 158680249
1-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-3-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]propan-2-one;1-[4-(6-amino-3-pyridinyl)piperazin-1-yl]ethanone;deuterio(fluoro)methane;2-[4-[2-(difluoromethyl)-4-pyridinyl]phenyl]acetic acid
CID 158858481
methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58447725
2-[3-cyano-4-(2-methyl-4-pyridinyl)phenyl]-N-(6-pyrazin-2-yl-3-pyridinyl)acetamide
CID 58447714
2-[3-(1,1-difluoroethyl)-4-(3-methylphenyl)phenyl]-N-(5-pyridin-2-yl-2-pyridinyl)acetamide
CID 91447269
3-[3-[4-(2-methyl-4-pyridinyl)phenyl]-2-oxopropyl]benzonitrile
CID 58267146

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)?
The IUPAC name of 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) (CID 157171132) is 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one).
What is the SMILES notation for 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)?
The canonical SMILES for 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) is C=C(C)N1CCN(c2ccc(CC(=O)Cc3ccc(-c4ccnc(C)c4)c(C#N)c3)nc2)CC1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1.O=C(Cc1ccc(-c2ccnnc2)c(C(F)(F)F)c1)Cc1ccc(-c2ccccn2)cn1.
What is the InChIKey of 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)?
The InChIKey is ANLZADAQCABZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O.2C24H17F3N4O/c1-20(2)32-10-12-33(13-11-32)26-6-5-25(31-19-26)17-27(34)16-22-4-7-28(24(15-22)18-29)23-8-9-30-21(3)14-23;2*25-24(26,27)22-12-16(4-7-21(22)17-8-10-30-31-15-17)11-20(32)13-19-6-5-18(14-29-19)23-3-1-2-9-28-23/h4-9,14-15,19H,1,10-13,16-17H2,2-3H3;2*1-10,12,14-15H,11,13H2.
What are the key properties of 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one)?
2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) has a molecular weight of 1320.42 g/mol, XLogP of 14.28, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-pyridinyl)-5-[2-oxo-3-[5-(4-prop-1-en-2-ylpiperazin-1-yl)-2-pyridinyl]propyl]benzonitrile;bis(1-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one) is sourced from PubChem (CID 157171132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).