(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

C53H62F3N7O8S2 — CID 139540322

About (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide

(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (PubChem CID 139540322) has the molecular formula C53H62F3N7O8S2 and a molecular weight of 1046.25 g/mol. Its IUPAC name is (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• PubChem CID: 139540322
• Molecular Formula: C53H62F3N7O8S2
• Molecular Weight: 1046.25 g/mol
• Exact Mass: 1045.41
• IUPAC Name: (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide
• SMILES: CC[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CCc4ccc(C[C@@H]5c6ncc(C(=O)N[C@@H](CO)c7ccc(S(=O)(=O)CC)cc7)cc6CN5C)cc4)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C53H62F3N7O8S2/c1-4-47-49-40(30-63(47)28-35-10-14-41(15-11-35)53(54,55)56)24-38(25-58-49)52(67)61-46(32-65)44-19-18-43(27-57-44)73(70,71)21-20-33-6-8-34(9-7-33)22-48-50-39(29-62(48)3)23-37(26-59-50)51(66)60-45(31-64)36-12-16-42(17-13-36)72(68,69)5-2/h6-9,12-13,16-19,23-27,35,41,45-48,64-65H,4-5,10-11,14-15,20-22,28-32H2,1-3H3,(H,60,66)(H,61,67)/t35?,41?,45-,46-,47-,48+/m0/s1
• InChIKey: ARRVCNZASUBMSO-CWYQZCQSSA-N
• XLogP: 6.97
• TPSA: 212.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.25
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The IUPAC name of (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide (CID 139540322) is (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide.

What is the SMILES notation for (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The canonical SMILES for (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is CC[C@H]1c2ncc(C(=O)N[C@@H](CO)c3ccc(S(=O)(=O)CCc4ccc(C[C@@H]5c6ncc(C(=O)N[C@@H](CO)c7ccc(S(=O)(=O)CC)cc7)cc6CN5C)cc4)cn3)cc2CN1CC1CCC(C(F)(F)F)CC1.

What is the InChIKey of (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

The InChIKey is ARRVCNZASUBMSO-CWYQZCQSSA-N. The full InChI is InChI=1S/C53H62F3N7O8S2/c1-4-47-49-40(30-63(47)28-35-10-14-41(15-11-35)53(54,55)56)24-38(25-58-49)52(67)61-46(32-65)44-19-18-43(27-57-44)73(70,71)21-20-33-6-8-34(9-7-33)22-48-50-39(29-62(48)3)23-37(26-59-50)51(66)60-45(31-64)36-12-16-42(17-13-36)72(68,69)5-2/h6-9,12-13,16-19,23-27,35,41,45-48,64-65H,4-5,10-11,14-15,20-22,28-32H2,1-3H3,(H,60,66)(H,61,67)/t35?,41?,45-,46-,47-,48+/m0/s1.

What are the key properties of (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide?

(7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide has a molecular weight of 1046.25 g/mol, XLogP of 6.97, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-7-[[4-[2-[[6-[(1R)-1-[[(7S)-7-ethyl-6-[[4-(trifluoromethyl)cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]-2-hydroxyethyl]-3-pyridinyl]sulfonyl]ethyl]phenyl]methyl]-6-methyl-5,7-dihydropyrrolo[3,4-b]pyridine-3-carboxamide is sourced from PubChem (CID 139540322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).