1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

C79H86F3N11O8 — CID 162602101

About 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 162602101) has the molecular formula C79H86F3N11O8 and a molecular weight of 1374.62 g/mol. Its IUPAC name is 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 162602101
• Molecular Formula: C79H86F3N11O8
• Molecular Weight: 1374.62 g/mol
• Exact Mass: 1373.66
• IUPAC Name: 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)c1ccc(NC(=O)c2cc(C(=O)N(C)CCN3CCOCC3)cc(-c3cccc4c3CCCC4NC(=O)c3ccnc(-c4cc(N5CCCCC5)ccc4NC(=O)c4cccc(C(=O)N(C)CCO)c4)c3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C79H86F3N11O8/c1-5-30-92(31-6-2)61-22-24-70(66(49-61)71-47-54(26-28-83-71)73(95)85-51-52-14-10-17-60(42-52)79(80,81)82)88-76(98)58-44-57(45-59(46-58)78(100)89(3)34-35-91-37-40-101-41-38-91)63-18-12-20-65-64(63)19-13-21-68(65)86-75(97)55-27-29-84-72(48-55)67-50-62(93-32-8-7-9-33-93)23-25-69(67)87-74(96)53-15-11-16-56(43-53)77(99)90(4)36-39-94/h10-12,14-18,20,22-29,42-50,68,94H,5-9,13,19,21,30-41,51H2,1-4H3,(H,85,95)(H,86,97)(H,87,96)(H,88,98)
• InChIKey: DXPMFFIYRJODOR-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 221.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1374.62
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 162602101) is 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is CCCN(CCC)c1ccc(NC(=O)c2cc(C(=O)N(C)CCN3CCOCC3)cc(-c3cccc4c3CCCC4NC(=O)c3ccnc(-c4cc(N5CCCCC5)ccc4NC(=O)c4cccc(C(=O)N(C)CCO)c4)c3)c2)c(-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

The InChIKey is DXPMFFIYRJODOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H86F3N11O8/c1-5-30-92(31-6-2)61-22-24-70(66(49-61)71-47-54(26-28-83-71)73(95)85-51-52-14-10-17-60(42-52)79(80,81)82)88-76(98)58-44-57(45-59(46-58)78(100)89(3)34-35-91-37-40-101-41-38-91)63-18-12-20-65-64(63)19-13-21-68(65)86-75(97)55-27-29-84-72(48-55)67-50-62(93-32-8-7-9-33-93)23-25-69(67)87-74(96)53-15-11-16-56(43-53)77(99)90(4)36-39-94/h10-12,14-18,20,22-29,42-50,68,94H,5-9,13,19,21,30-41,51H2,1-4H3,(H,85,95)(H,86,97)(H,87,96)(H,88,98).

What are the key properties of 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 1374.62 g/mol, XLogP of 12.82, 25 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[4-(dipropylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-5-[5-[[2-[2-[[3-[2-hydroxyethyl(methyl)carbamoyl]benzoyl]amino]-5-piperidin-1-ylphenyl]pyridine-4-carbonyl]amino]-5,6,7,8-tetrahydronaphthalen-1-yl]-3-N-methyl-3-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 162602101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).