(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide

C32H31F4N5O3 — CID 137359579

IUPAC(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C32H31F4N5O3/c33-26-11-8-23(31(38,13-12-19-4-5-19)22-3-1-2-20(14-22)17-37)15-27(26)40-29(43)28-16-25(42)18-41(28)30(44)39-24-9-6-21(7-10-24)32(34,35)36/h1-3,6-11,14-15,19,25,28,42H,4-5,12-13,16,18,38H2,(H,39,44)(H,40,43)/t25-,28-,31?/m1/s1
InChIKeyXJHRLFBDDQULDZ-JADDJLNISA-N
MW609.62 g/mol
LogP5.71
Rot. Bonds8

About (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide

(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 137359579) has the molecular formula C32H31F4N5O3 and a molecular weight of 609.62 g/mol. Its IUPAC name is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
PubChem CID137359579
Molecular FormulaC32H31F4N5O3
Molecular Weight609.62 g/mol
Exact Mass609.24
IUPAC Name(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide
SMILESN#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(C(F)(F)F)cc3)c2)c1
InChIInChI=1S/C32H31F4N5O3/c33-26-11-8-23(31(38,13-12-19-4-5-19)22-3-1-2-20(14-22)17-37)15-27(26)40-29(43)28-16-25(42)18-41(28)30(44)39-24-9-6-21(7-10-24)32(34,35)36/h1-3,6-11,14-15,19,25,28,42H,4-5,12-13,16,18,38H2,(H,39,44)(H,40,43)/t25-,28-,31?/m1/s1
InChIKeyXJHRLFBDDQULDZ-JADDJLNISA-N
XLogP5.71
TPSA131.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.62
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide (CID 137359579) is (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide is N#Cc1cccc(C(N)(CCC2CC2)c2ccc(F)c(NC(=O)[C@H]3C[C@@H](O)CN3C(=O)Nc3ccc(C(F)(F)F)cc3)c2)c1.
What is the InChIKey of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide?
The InChIKey is XJHRLFBDDQULDZ-JADDJLNISA-N. The full InChI is InChI=1S/C32H31F4N5O3/c33-26-11-8-23(31(38,13-12-19-4-5-19)22-3-1-2-20(14-22)17-37)15-27(26)40-29(43)28-16-25(42)18-41(28)30(44)39-24-9-6-21(7-10-24)32(34,35)36/h1-3,6-11,14-15,19,25,28,42H,4-5,12-13,16,18,38H2,(H,39,44)(H,40,43)/t25-,28-,31?/m1/s1.
What are the key properties of (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide?
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 609.62 g/mol, XLogP of 5.71, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-hydroxy-1-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 137359579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).