5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide

C77H76F3N11O6S — CID 123911976

IUPAC5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCc1ccccn1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)cc(-c2ccc(CSc3ccnc(-c4cc(N5CCCCC5)ccc4NC(=O)c4cccc(C(=O)NCCN5CCOCC5)c4)c3)cc2)c1
InChIInChI=1S/C77H76F3N11O6S/c78-77(79,80)61-14-9-11-53(41-61)50-86-73(93)57-24-28-82-70(46-57)66-47-63(90-32-5-1-6-33-90)20-22-68(66)88-76(96)60-44-58(43-59(45-60)74(94)84-29-25-62-15-3-4-27-81-62)54-18-16-52(17-19-54)51-98-65-26-30-83-71(49-65)67-48-64(91-34-7-2-8-35-91)21-23-69(67)87-75(95)56-13-10-12-55(42-56)72(92)85-31-36-89-37-39-97-40-38-89/h3-4,9-24,26-28,30,41-49H,1-2,5-8,25,29,31-40,50-51H2,(H,84,94)(H,85,92)(H,86,93)(H,87,95)(H,88,96)
InChIKeyBIMWYIYTUNHEFK-UHFFFAOYSA-N
MW1340.59 g/mol
LogP13.63
Rot. Bonds23

About 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide

5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 123911976) has the molecular formula C77H76F3N11O6S and a molecular weight of 1340.59 g/mol. Its IUPAC name is 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide
PubChem CID123911976
Molecular FormulaC77H76F3N11O6S
Molecular Weight1340.59 g/mol
Exact Mass1339.57
IUPAC Name5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide
SMILESO=C(NCCc1ccccn1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)cc(-c2ccc(CSc3ccnc(-c4cc(N5CCCCC5)ccc4NC(=O)c4cccc(C(=O)NCCN5CCOCC5)c4)c3)cc2)c1
InChIInChI=1S/C77H76F3N11O6S/c78-77(79,80)61-14-9-11-53(41-61)50-86-73(93)57-24-28-82-70(46-57)66-47-63(90-32-5-1-6-33-90)20-22-68(66)88-76(96)60-44-58(43-59(45-60)74(94)84-29-25-62-15-3-4-27-81-62)54-18-16-52(17-19-54)51-98-65-26-30-83-71(49-65)67-48-64(91-34-7-2-8-35-91)21-23-69(67)87-75(95)56-13-10-12-55(42-56)72(92)85-31-36-89-37-39-97-40-38-89/h3-4,9-24,26-28,30,41-49H,1-2,5-8,25,29,31-40,50-51H2,(H,84,94)(H,85,92)(H,86,93)(H,87,95)(H,88,96)
InChIKeyBIMWYIYTUNHEFK-UHFFFAOYSA-N
XLogP13.63
TPSA203.12 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001340.59
LogP ≤ 513.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide with MolForge

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Related Compounds

3-N-methyl-1-N-[4-[(2S)-2-methylpiperidin-1-yl]-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649434
1-N-[4-(4,4-dimethylpiperidin-1-yl)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-2-yl]phenyl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
CID 56649435
N1-(4-(diethylamino)-2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)phenyl)-N3-methyl-N3-(2-morpholinoethyl)isophthalamide
CID 56952022
N1-(2-(4-((2-methoxyethyl)(methyl)carbamoyl)piperazin-1-yl)ethyl)-N1-methyl-N3-(4-(piperidin-1-yl)-2-(4-(3-(trifluoromethyl)benzylcarbamoyl)pyridin-2-yl)phenyl)isophthalamide
CID 56966216
Tert-butyl 3-(3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-morpholinophenyl)carbamoyl)benzylthio)propanoate
CID 66586738
Tert-butyl 3-(3-((2-(4-(((6-(trifluoromethyl)pyridin-3-yl)methyl)carbamoyl)pyridin-2-yl)-4-(piperidin-1-yl)phenyl)carbamoyl)benzylthio)propanoate
CID 66586747
2-(2-(3-(((3-((2-Morpholinoethyl)amino)-3-oxopropyl)thio)methyl)benzamido)-5-(piperidin-1-yl)phenyl)-N-(3-(trifluoromethyl)benzyl)isonicotinamide
CID 66586771
1-methyl-1-N-(2-morpholin-4-ylethyl)-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]cyclohexa-3,5-diene-1,3-dicarboxamide
CID 66586799
3-(3-((2-(4-((3-(Trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-morpholinophenyl)carbamoyl)benzylthio)propanoic acid
CID 66586840
Tert-butyl 3-(3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(bis(2-methoxyethyl)amino)phenyl)-carbamoyl)benzylthio)propanoate
CID 66586851
N-(2-methoxyethyl)-4-(2-(methyl(3-(4-(piperidin-1-yl)-2-(4-(3-(trifluoromethyl)benzylcarbamoyl)pyridin-2-yl)phenylcarbamoyl)benzyl)amino)ethyl)piperazine-1-carboxamide
CID 66586991
2-(2-(3-(((3-((2-Methoxyethyl)amino)-3-oxopropyl)thio)methyl)benzamido)-5-(piperidin-1-yl)phenyl)-N-(3-(trifluoromethyl)benzyl)isonicotinamide
CID 66587936

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide (CID 123911976) is 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide is O=C(NCCc1ccccn1)c1cc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)cc(-c2ccc(CSc3ccnc(-c4cc(N5CCCCC5)ccc4NC(=O)c4cccc(C(=O)NCCN5CCOCC5)c4)c3)cc2)c1.
What is the InChIKey of 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide?
The InChIKey is BIMWYIYTUNHEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H76F3N11O6S/c78-77(79,80)61-14-9-11-53(41-61)50-86-73(93)57-24-28-82-70(46-57)66-47-63(90-32-5-1-6-33-90)20-22-68(66)88-76(96)60-44-58(43-59(45-60)74(94)84-29-25-62-15-3-4-27-81-62)54-18-16-52(17-19-54)51-98-65-26-30-83-71(49-65)67-48-64(91-34-7-2-8-35-91)21-23-69(67)87-75(95)56-13-10-12-55(42-56)72(92)85-31-36-89-37-39-97-40-38-89/h3-4,9-24,26-28,30,41-49H,1-2,5-8,25,29,31-40,50-51H2,(H,84,94)(H,85,92)(H,86,93)(H,87,95)(H,88,96).
What are the key properties of 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide?
5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 1340.59 g/mol, XLogP of 13.63, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-[2-[[3-(2-morpholin-4-ylethylcarbamoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-4-pyridinyl]sulfanylmethyl]phenyl]-3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-1-N-(2-pyridin-2-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 123911976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).