1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid

C31H28FN3O5 — CID 58167875

IUPAC1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(C(=O)O)C5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C31H28FN3O5/c1-19-2-7-27(32)22(12-19)14-24(36)13-20-3-5-25(6-4-20)40-26-8-10-33-29(16-26)28-15-23(17-34-28)30(37)35-11-9-21(18-35)31(38)39/h2-8,10,12,15-17,21,34H,9,11,13-14,18H2,1H3,(H,38,39)
InChIKeyKOJKKWNPPFVCEG-UHFFFAOYSA-N
MW541.58 g/mol
LogP5.22
Rot. Bonds9

About 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid

1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 58167875) has the molecular formula C31H28FN3O5 and a molecular weight of 541.58 g/mol. Its IUPAC name is 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID58167875
Molecular FormulaC31H28FN3O5
Molecular Weight541.58 g/mol
Exact Mass541.20
IUPAC Name1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(C(=O)O)C5)c[nH]4)c3)cc2)c1
InChIInChI=1S/C31H28FN3O5/c1-19-2-7-27(32)22(12-19)14-24(36)13-20-3-5-25(6-4-20)40-26-8-10-33-29(16-26)28-15-23(17-34-28)30(37)35-11-9-21(18-35)31(38)39/h2-8,10,12,15-17,21,34H,9,11,13-14,18H2,1H3,(H,38,39)
InChIKeyKOJKKWNPPFVCEG-UHFFFAOYSA-N
XLogP5.22
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.58
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 50915113
5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-N-(3-morpholin-4-ylpropyl)-1H-pyrrole-3-carboxamide
CID 51000803
3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
CID 51000881
methyl 1-(3-{[(5-{4-[4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrol-3-yl)carbonyl]amino}propyl)pyrrolidine-2-carboxylate
CID 51000882
1-[5-[4-[3-fluoro-4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 51000883
N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 51000884
2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
CID 51000885
4-{[(5-{4-[3-fluoro-4-({[(2-fluoro-5-methylphenyl)amino]carbonyl}amino)phenoxy]pyridin-2-yl}-1H-pyrrol-3-yl)carbonyl]amino}butanoic acid
CID 51000959
4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]butanoic acid
CID 51000960
1-[2-fluoro-4-[[2-[4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
CID 51000961
1-[2-fluoro-4-[[2-[4-(3-hydroxypiperidine-1-carbonyl)-1H-pyrrol-2-yl]-4-pyridinyl]oxy]phenyl]-3-(3-methylphenyl)urea
CID 51000962

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 58167875) is 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ccnc(-c4cc(C(=O)N5CCC(C(=O)O)C5)c[nH]4)c3)cc2)c1.
What is the InChIKey of 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KOJKKWNPPFVCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O5/c1-19-2-7-27(32)22(12-19)14-24(36)13-20-3-5-25(6-4-20)40-26-8-10-33-29(16-26)28-15-23(17-34-28)30(37)35-11-9-21(18-35)31(38)39/h2-8,10,12,15-17,21,34H,9,11,13-14,18H2,1H3,(H,38,39).
What are the key properties of 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid?
1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 541.58 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58167875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).