(1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid

C43H45F3N4O6 — CID 166891959

About (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid

(1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid (PubChem CID 166891959) has the molecular formula C43H45F3N4O6 and a molecular weight of 770.85 g/mol. Its IUPAC name is (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid
• PubChem CID: 166891959
• Molecular Formula: C43H45F3N4O6
• Molecular Weight: 770.85 g/mol
• Exact Mass: 770.33
• IUPAC Name: (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid
• SMILES: COc1cc(/C=C/c2cccc(C3=C(C)C(NC(=O)c4cc(OC)c(CN5CC[C@@H](O)C5)cn4)=CCC3)c2C#N)c(C(F)(F)F)cc1CC1CC[C@@H](C(=O)O)C1
• InChI: InChI=1S/C43H45F3N4O6/c1-25-33(7-5-9-37(25)49-41(52)38-20-40(56-3)31(22-48-38)23-50-15-14-32(51)24-50)34-8-4-6-27(35(34)21-47)12-13-28-19-39(55-2)30(18-36(28)43(44,45)46)17-26-10-11-29(16-26)42(53)54/h4,6,8-9,12-13,18-20,22,26,29,32,51H,5,7,10-11,14-17,23-24H2,1-3H3,(H,49,52)(H,53,54)/b13-12+/t26?,29-,32-/m1/s1
• InChIKey: SAEFXHBBDSKNGN-RJJKKWIYSA-N
• XLogP: 7.65
• TPSA: 145.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.85
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid?

The IUPAC name of (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid (CID 166891959) is (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid.

What is the SMILES notation for (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid?

The canonical SMILES for (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid is COc1cc(/C=C/c2cccc(C3=C(C)C(NC(=O)c4cc(OC)c(CN5CC[C@@H](O)C5)cn4)=CCC3)c2C#N)c(C(F)(F)F)cc1CC1CC[C@@H](C(=O)O)C1.

What is the InChIKey of (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid?

The InChIKey is SAEFXHBBDSKNGN-RJJKKWIYSA-N. The full InChI is InChI=1S/C43H45F3N4O6/c1-25-33(7-5-9-37(25)49-41(52)38-20-40(56-3)31(22-48-38)23-50-15-14-32(51)24-50)34-8-4-6-27(35(34)21-47)12-13-28-19-39(55-2)30(18-36(28)43(44,45)46)17-26-10-11-29(16-26)42(53)54/h4,6,8-9,12-13,18-20,22,26,29,32,51H,5,7,10-11,14-17,23-24H2,1-3H3,(H,49,52)(H,53,54)/b13-12+/t26?,29-,32-/m1/s1.

What are the key properties of (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid?

(1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 770.85 g/mol, XLogP of 7.65, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-3-[[4-[(E)-2-[2-cyano-3-[3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylcyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 166891959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).