(3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

C39H37ClF4N4O5 — CID 166891637

IUPAC(3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3F)c2Cl)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C39H37ClF4N4O5/c1-53-34-17-25(31(39(42,43)44)16-27(34)21-48-14-12-26(20-48)38(51)52)10-9-24-4-2-5-29(35(24)40)30-6-3-7-32(36(30)41)46-37(50)33-11-8-23(18-45-33)19-47-15-13-28(49)22-47/h2-11,16-18,26,28,49H,12-15,19-22H2,1H3,(H,46,50)(H,51,52)/b10-9+/t26-,28-/m1/s1
InChIKeyAXOVDQDRUVPKJX-DVTCVONKSA-N
MW753.19 g/mol
LogP7.46
Rot. Bonds11

About (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 166891637) has the molecular formula C39H37ClF4N4O5 and a molecular weight of 753.19 g/mol. Its IUPAC name is (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID166891637
Molecular FormulaC39H37ClF4N4O5
Molecular Weight753.19 g/mol
Exact Mass752.24
IUPAC Name(3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3F)c2Cl)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C39H37ClF4N4O5/c1-53-34-17-25(31(39(42,43)44)16-27(34)21-48-14-12-26(20-48)38(51)52)10-9-24-4-2-5-29(35(24)40)30-6-3-7-32(36(30)41)46-37(50)33-11-8-23(18-45-33)19-47-15-13-28(49)22-47/h2-11,16-18,26,28,49H,12-15,19-22H2,1H3,(H,46,50)(H,51,52)/b10-9+/t26-,28-/m1/s1
InChIKeyAXOVDQDRUVPKJX-DVTCVONKSA-N
XLogP7.46
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.19
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 166891637) is (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is COc1cc(/C=C/c2cccc(-c3cccc(NC(=O)c4ccc(CN5CC[C@@H](O)C5)cn4)c3F)c2Cl)c(C(F)(F)F)cc1CN1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AXOVDQDRUVPKJX-DVTCVONKSA-N. The full InChI is InChI=1S/C39H37ClF4N4O5/c1-53-34-17-25(31(39(42,43)44)16-27(34)21-48-14-12-26(20-48)38(51)52)10-9-24-4-2-5-29(35(24)40)30-6-3-7-32(36(30)41)46-37(50)33-11-8-23(18-45-33)19-47-15-13-28(49)22-47/h2-11,16-18,26,28,49H,12-15,19-22H2,1H3,(H,46,50)(H,51,52)/b10-9+/t26-,28-/m1/s1.
What are the key properties of (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 753.19 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-[(E)-2-[2-chloro-3-[2-fluoro-3-[[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]pyridine-2-carbonyl]amino]phenyl]phenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166891637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).