5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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

C78H78F3N11O6S — CID 123950226

IUPAC5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(SCc3ccc(-c4cc(C(=O)NCCc5ccccn5)cc(C(=O)Nc5ccc(N6CCCCC6)cc5-c5cc(C(=O)NCc6cccc(C(F)(F)F)c6)ccn5)c4)cc3)ccn2)c1
InChIInChI=1S/C78H78F3N11O6S/c1-89(36-37-90-38-40-98-41-39-90)77(97)58-14-11-13-56(43-58)75(95)87-70-24-22-65(92-34-8-3-9-35-92)49-68(70)72-50-66(27-31-84-72)99-52-53-17-19-55(20-18-53)59-44-60(74(94)85-30-26-63-16-4-5-28-82-63)46-61(45-59)76(96)88-69-23-21-64(91-32-6-2-7-33-91)48-67(69)71-47-57(25-29-83-71)73(93)86-51-54-12-10-15-62(42-54)78(79,80)81/h4-5,10-25,27-29,31,42-50H,2-3,6-9,26,30,32-41,51-52H2,1H3,(H,85,94)(H,86,93)(H,87,95)(H,88,96)
InChIKeyMLNZLIWGBXQRGF-UHFFFAOYSA-N
MW1354.61 g/mol
LogP13.98
Rot. Bonds23

About 5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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-[methyl(2-morpholin-4-ylethyl)carbamoyl]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 123950226) has the molecular formula C78H78F3N11O6S and a molecular weight of 1354.61 g/mol. Its IUPAC name is 5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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-[methyl(2-morpholin-4-ylethyl)carbamoyl]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 CID123950226
Molecular FormulaC78H78F3N11O6S
Molecular Weight1354.61 g/mol
Exact Mass1353.58
IUPAC Name5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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
SMILESCN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(SCc3ccc(-c4cc(C(=O)NCCc5ccccn5)cc(C(=O)Nc5ccc(N6CCCCC6)cc5-c5cc(C(=O)NCc6cccc(C(F)(F)F)c6)ccn5)c4)cc3)ccn2)c1
InChIInChI=1S/C78H78F3N11O6S/c1-89(36-37-90-38-40-98-41-39-90)77(97)58-14-11-13-56(43-58)75(95)87-70-24-22-65(92-34-8-3-9-35-92)49-68(70)72-50-66(27-31-84-72)99-52-53-17-19-55(20-18-53)59-44-60(74(94)85-30-26-63-16-4-5-28-82-63)46-61(45-59)76(96)88-69-23-21-64(91-32-6-2-7-33-91)48-67(69)71-47-57(25-29-83-71)73(93)86-51-54-12-10-15-62(42-54)78(79,80)81/h4-5,10-25,27-29,31,42-50H,2-3,6-9,26,30,32-41,51-52H2,1H3,(H,85,94)(H,86,93)(H,87,95)(H,88,96)
InChIKeyMLNZLIWGBXQRGF-UHFFFAOYSA-N
XLogP13.98
TPSA194.33 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.61
LogP ≤ 513.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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-[methyl(2-morpholin-4-ylethyl)carbamoyl]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-[methyl(2-morpholin-4-ylethyl)carbamoyl]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 123950226) is 5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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-[methyl(2-morpholin-4-ylethyl)carbamoyl]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-[methyl(2-morpholin-4-ylethyl)carbamoyl]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 CN(CCN1CCOCC1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(SCc3ccc(-c4cc(C(=O)NCCc5ccccn5)cc(C(=O)Nc5ccc(N6CCCCC6)cc5-c5cc(C(=O)NCc6cccc(C(F)(F)F)c6)ccn5)c4)cc3)ccn2)c1.
What is the InChIKey of 5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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 MLNZLIWGBXQRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H78F3N11O6S/c1-89(36-37-90-38-40-98-41-39-90)77(97)58-14-11-13-56(43-58)75(95)87-70-24-22-65(92-34-8-3-9-35-92)49-68(70)72-50-66(27-31-84-72)99-52-53-17-19-55(20-18-53)59-44-60(74(94)85-30-26-63-16-4-5-28-82-63)46-61(45-59)76(96)88-69-23-21-64(91-32-6-2-7-33-91)48-67(69)71-47-57(25-29-83-71)73(93)86-51-54-12-10-15-62(42-54)78(79,80)81/h4-5,10-25,27-29,31,42-50H,2-3,6-9,26,30,32-41,51-52H2,1H3,(H,85,94)(H,86,93)(H,87,95)(H,88,96).
What are the key properties of 5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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-[methyl(2-morpholin-4-ylethyl)carbamoyl]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 1354.61 g/mol, XLogP of 13.98, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-[2-[[3-[methyl(2-morpholin-4-ylethyl)carbamoyl]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 123950226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).