3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid

C29H28FN3O3 — CID 144991152

IUPAC3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid
SMILESN#Cc1ccc(C2=NC(C(=O)N3CCCC3)=C(CCC(=O)O)C2Cc2ccc(C3CC3)cc2)cc1F
InChIInChI=1S/C29H28FN3O3/c30-25-16-21(9-10-22(25)17-31)27-24(15-18-3-5-19(6-4-18)20-7-8-20)23(11-12-26(34)35)28(32-27)29(36)33-13-1-2-14-33/h3-6,9-10,16,20,24H,1-2,7-8,11-15H2,(H,34,35)
InChIKeyFFYGFHKMKHDPPL-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.98
Rot. Bonds8

About 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid

3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid (PubChem CID 144991152) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid
PubChem CID144991152
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid
SMILESN#Cc1ccc(C2=NC(C(=O)N3CCCC3)=C(CCC(=O)O)C2Cc2ccc(C3CC3)cc2)cc1F
InChIInChI=1S/C29H28FN3O3/c30-25-16-21(9-10-22(25)17-31)27-24(15-18-3-5-19(6-4-18)20-7-8-20)23(11-12-26(34)35)28(32-27)29(36)33-13-1-2-14-33/h3-6,9-10,16,20,24H,1-2,7-8,11-15H2,(H,34,35)
InChIKeyFFYGFHKMKHDPPL-UHFFFAOYSA-N
XLogP4.98
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid?
The IUPAC name of 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid (CID 144991152) is 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid is N#Cc1ccc(C2=NC(C(=O)N3CCCC3)=C(CCC(=O)O)C2Cc2ccc(C3CC3)cc2)cc1F.
What is the InChIKey of 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid?
The InChIKey is FFYGFHKMKHDPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c30-25-16-21(9-10-22(25)17-31)27-24(15-18-3-5-19(6-4-18)20-7-8-20)23(11-12-26(34)35)28(32-27)29(36)33-13-1-2-14-33/h3-6,9-10,16,20,24H,1-2,7-8,11-15H2,(H,34,35).
What are the key properties of 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid?
3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid has a molecular weight of 485.56 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-cyano-3-fluorophenyl)-3-[(4-cyclopropylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)-3H-pyrrol-4-yl]propanoic acid is sourced from PubChem (CID 144991152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).