bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

C59H62ClF3N12O3 — CID 143916109

IUPACbis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESC=CC=C.C=CC=C.O=C(NC1CCCCC1)c1ccc(Nc2nc3c(-c4ccc(Cl)cc4)cccn3n2)cc1.O=C(NCCN1CCNCC1)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C26H26F3N7O2.C25H24ClN5O.2C4H6/c27-26(28,29)38-21-4-1-3-19(17-21)22-5-2-13-36-23(22)33-25(34-36)32-20-8-6-18(7-9-20)24(37)31-12-16-35-14-10-30-11-15-35;26-19-12-8-17(9-13-19)22-7-4-16-31-23(22)29-25(30-31)28-21-14-10-18(11-15-21)24(32)27-20-5-2-1-3-6-20;2*1-3-4-2/h1-9,13,17,30H,10-12,14-16H2,(H,31,37)(H,32,34);4,7-16,20H,1-3,5-6H2,(H,27,32)(H,28,30);2*3-4H,1-2H2
InChIKeyLTORNOAUCXFDPM-UHFFFAOYSA-N
MW1079.67 g/mol
LogP12.25
Rot. Bonds15

About bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide

bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (PubChem CID 143916109) has the molecular formula C59H62ClF3N12O3 and a molecular weight of 1079.67 g/mol. Its IUPAC name is bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.

Molecular Properties

Compound Namebis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
PubChem CID143916109
Molecular FormulaC59H62ClF3N12O3
Molecular Weight1079.67 g/mol
Exact Mass1078.47
IUPAC Namebis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
SMILESC=CC=C.C=CC=C.O=C(NC1CCCCC1)c1ccc(Nc2nc3c(-c4ccc(Cl)cc4)cccn3n2)cc1.O=C(NCCN1CCNCC1)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1
InChIInChI=1S/C26H26F3N7O2.C25H24ClN5O.2C4H6/c27-26(28,29)38-21-4-1-3-19(17-21)22-5-2-13-36-23(22)33-25(34-36)32-20-8-6-18(7-9-20)24(37)31-12-16-35-14-10-30-11-15-35;26-19-12-8-17(9-13-19)22-7-4-16-31-23(22)29-25(30-31)28-21-14-10-18(11-15-21)24(32)27-20-5-2-1-3-6-20;2*1-3-4-2/h1-9,13,17,30H,10-12,14-16H2,(H,31,37)(H,32,34);4,7-16,20H,1-3,5-6H2,(H,27,32)(H,28,30);2*3-4H,1-2H2
InChIKeyLTORNOAUCXFDPM-UHFFFAOYSA-N
XLogP12.25
TPSA167.14 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.67
LogP ≤ 512.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide with MolForge

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Related Compounds

US9555022, Example 02.04
CID 54772173
US9663510, Example 01.23
CID 71598663
2-amino-N-[1-[1-[3-[benzoyl(methyl)amino]propyl]piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522434
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522598
2-amino-N-[1-[1-(3-benzamidopropyl)piperidin-4-yl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522778
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[(1-cyanocyclohexyl)methyl-methylamino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522328
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[4-[4-[methyl(2,2,2-trifluoroethyl)amino]piperidine-1-carbonyl]phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118523223
US11440913, Example 392
CID 155091317
US20230348426, Example 603
CID 169319204
US9555022, Example 05.01
CID 54768806
US11618753, Example 1238
CID 155251905
US9873709, Example 1-68
CID 117950323

Frequently Asked Questions

What is the IUPAC name of bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The IUPAC name of bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide (CID 143916109) is bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide.
What is the SMILES notation for bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The canonical SMILES for bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is C=CC=C.C=CC=C.O=C(NC1CCCCC1)c1ccc(Nc2nc3c(-c4ccc(Cl)cc4)cccn3n2)cc1.O=C(NCCN1CCNCC1)c1ccc(Nc2nc3c(-c4cccc(OC(F)(F)F)c4)cccn3n2)cc1.
What is the InChIKey of bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
The InChIKey is LTORNOAUCXFDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O2.C25H24ClN5O.2C4H6/c27-26(28,29)38-21-4-1-3-19(17-21)22-5-2-13-36-23(22)33-25(34-36)32-20-8-6-18(7-9-20)24(37)31-12-16-35-14-10-30-11-15-35;26-19-12-8-17(9-13-19)22-7-4-16-31-23(22)29-25(30-31)28-21-14-10-18(11-15-21)24(32)27-20-5-2-1-3-6-20;2*1-3-4-2/h1-9,13,17,30H,10-12,14-16H2,(H,31,37)(H,32,34);4,7-16,20H,1-3,5-6H2,(H,27,32)(H,28,30);2*3-4H,1-2H2.
What are the key properties of bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide?
bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide has a molecular weight of 1079.67 g/mol, XLogP of 12.25, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(buta-1,3-diene);4-[[8-(4-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-cyclohexylbenzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide is sourced from PubChem (CID 143916109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).