4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile

C45H49F3N6O7S2 — CID 157137066

About 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile

4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 157137066) has the molecular formula C45H49F3N6O7S2 and a molecular weight of 907.05 g/mol. Its IUPAC name is 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 157137066
• Molecular Formula: C45H49F3N6O7S2
• Molecular Weight: 907.05 g/mol
• Exact Mass: 906.31
• IUPAC Name: 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile
• SMILES: [H]N=S(=O)(CCCCCCOc1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Cc2ccc(C#N)c(C(F)(F)F)c2)cc1)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)CC1
• InChI: InChI=1S/C45H49F3N6O7S2/c1-30-28-60-22-20-54(30)41-26-39(52-42(53-41)36-16-19-51-38-9-7-8-35(36)38)44(17-18-44)63(50,59)23-6-4-3-5-21-61-33-12-14-34(15-13-33)62(57,58)29-43(2,56)40(55)25-31-10-11-32(27-49)37(24-31)45(46,47)48/h7-8,10-16,19,24,26,30,50,56H,3-6,9,17-18,20-23,25,28-29H2,1-2H3/t30-,43+,63?/m1/s1
• InChIKey: SDMFAPRKVUGBBC-KMIBJTCSSA-N
• XLogP: 7.24
• TPSA: 196.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.05
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile (CID 157137066) is 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile is [H]N=S(=O)(CCCCCCOc1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Cc2ccc(C#N)c(C(F)(F)F)c2)cc1)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4c3C=CC4)n2)CC1.

What is the InChIKey of 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is SDMFAPRKVUGBBC-KMIBJTCSSA-N. The full InChI is InChI=1S/C45H49F3N6O7S2/c1-30-28-60-22-20-54(30)41-26-39(52-42(53-41)36-16-19-51-38-9-7-8-35(36)38)44(17-18-44)63(50,59)23-6-4-3-5-21-61-33-12-14-34(15-13-33)62(57,58)29-43(2,56)40(55)25-31-10-11-32(27-49)37(24-31)45(46,47)48/h7-8,10-16,19,24,26,30,50,56H,3-6,9,17-18,20-23,25,28-29H2,1-2H3/t30-,43+,63?/m1/s1.

What are the key properties of 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile?

4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 907.05 g/mol, XLogP of 7.24, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-4-[4-[6-[[1-[2-(7H-cyclopenta[b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]sulfonimidoyl]hexoxy]phenyl]sulfonyl-3-hydroxy-3-methyl-2-oxobutyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 157137066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).