(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide

C68H82Cl2F6N12O8 — CID 170342806

About (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide

(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide (PubChem CID 170342806) has the molecular formula C68H82Cl2F6N12O8 and a molecular weight of 1380.37 g/mol. Its IUPAC name is (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide
• PubChem CID: 170342806
• Molecular Formula: C68H82Cl2F6N12O8
• Molecular Weight: 1380.37 g/mol
• Exact Mass: 1378.57
• IUPAC Name: (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(Cl)cc4C(F)(F)F)cc32)[C@@H](CN2CCO[C@H](C(=O)NCc3ccc(CNC(=O)[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(Cl)cc7C(F)(F)F)cc65)CCO4)cc3)C2)CN1
• InChI: InChI=1S/C68H82Cl2F6N12O8/c1-39-29-85(35-57(89)87-37-65(3,4)59-53(87)21-45(61(91)81-59)19-43-11-13-47(69)23-51(43)67(71,72)73)49(27-77-39)31-83-15-17-95-55(33-83)63(93)79-25-41-7-9-42(10-8-41)26-80-64(94)56-34-84(16-18-96-56)32-50-28-78-40(2)30-86(50)36-58(90)88-38-66(5,6)60-54(88)22-46(62(92)82-60)20-44-12-14-48(70)24-52(44)68(74,75)76/h7-14,21-24,39-40,49-50,55-56,77-78H,15-20,25-38H2,1-6H3,(H,79,93)(H,80,94)(H,81,91)(H,82,92)/t39-,40-,49-,50-,55+,56+/m1/s1
• InChIKey: CFAXEXYMIQXGMH-PLWLMHAKSA-N
• XLogP: 6.20
• TPSA: 220.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1380.37
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide?

The IUPAC name of (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide (CID 170342806) is (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide.

What is the SMILES notation for (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide?

The canonical SMILES for (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3[nH]c(=O)c(Cc4ccc(Cl)cc4C(F)(F)F)cc32)[C@@H](CN2CCO[C@H](C(=O)NCc3ccc(CNC(=O)[C@@H]4CN(C[C@H]5CN[C@H](C)CN5CC(=O)N5CC(C)(C)c6[nH]c(=O)c(Cc7ccc(Cl)cc7C(F)(F)F)cc65)CCO4)cc3)C2)CN1.

What is the InChIKey of (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide?

The InChIKey is CFAXEXYMIQXGMH-PLWLMHAKSA-N. The full InChI is InChI=1S/C68H82Cl2F6N12O8/c1-39-29-85(35-57(89)87-37-65(3,4)59-53(87)21-45(61(91)81-59)19-43-11-13-47(69)23-51(43)67(71,72)73)49(27-77-39)31-83-15-17-95-55(33-83)63(93)79-25-41-7-9-42(10-8-41)26-80-64(94)56-34-84(16-18-96-56)32-50-28-78-40(2)30-86(50)36-58(90)88-38-66(5,6)60-54(88)22-46(62(92)82-60)20-44-12-14-48(70)24-52(44)68(74,75)76/h7-14,21-24,39-40,49-50,55-56,77-78H,15-20,25-38H2,1-6H3,(H,79,93)(H,80,94)(H,81,91)(H,82,92)/t39-,40-,49-,50-,55+,56+/m1/s1.

What are the key properties of (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide?

(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide has a molecular weight of 1380.37 g/mol, XLogP of 6.20, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]-N-[[4-[[[(2S)-4-[[(2R,5R)-1-[2-[6-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-5-oxo-2,4-dihydropyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]morpholine-2-carbonyl]amino]methyl]phenyl]methyl]morpholine-2-carboxamide is sourced from PubChem (CID 170342806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).