6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid

C32H33FN6O6 — CID 123939095

IUPAC6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid
SMILESCCNC(=O)CC(CCC(=O)O)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1
InChIInChI=1S/C32H33FN6O6/c1-3-34-29(40)15-22(7-10-30(41)42)37-31(43)20-14-27(36-18-20)28-17-24(11-12-35-28)45-23-8-9-26(25(33)16-23)39-32(44)38-21-6-4-5-19(2)13-21/h4-6,8-9,11-14,16-18,22,36H,3,7,10,15H2,1-2H3,(H,34,40)(H,37,43)(H,41,42)(H2,38,39,44)
InChIKeyJVHOVXXGQUNSGT-UHFFFAOYSA-N
MW616.65 g/mol
LogP5.45
Rot. Bonds13

About 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid

6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 123939095) has the molecular formula C32H33FN6O6 and a molecular weight of 616.65 g/mol. Its IUPAC name is 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid
PubChem CID123939095
Molecular FormulaC32H33FN6O6
Molecular Weight616.65 g/mol
Exact Mass616.24
IUPAC Name6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid
SMILESCCNC(=O)CC(CCC(=O)O)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1
InChIInChI=1S/C32H33FN6O6/c1-3-34-29(40)15-22(7-10-30(41)42)37-31(43)20-14-27(36-18-20)28-17-24(11-12-35-28)45-23-8-9-26(25(33)16-23)39-32(44)38-21-6-4-5-19(2)13-21/h4-6,8-9,11-14,16-18,22,36H,3,7,10,15H2,1-2H3,(H,34,40)(H,37,43)(H,41,42)(H2,38,39,44)
InChIKeyJVHOVXXGQUNSGT-UHFFFAOYSA-N
XLogP5.45
TPSA174.54 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 55.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid with MolForge

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Related Compounds

dimethyl (2S)-2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanedioate
CID 89436584
methyl 3-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoate
CID 71293580
dimethyl 3-[[5-[4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanedioate
CID 123615696
N-(3,3-diethoxypropyl)-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 71542643
N-hydroxy-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
CID 58167821
4-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]butanoic acid
CID 123910439
(2S)-N,N'-diethyl-2-[[5-[4-[2-fluoro-5-[2-(2-fluoro-5-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]pentanediamide
CID 146858956
6-[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-3-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]hexanoic acid
CID 175274247
5-[4-[2-fluoro-5-[(3-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
CID 71293547
2-[[[5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]methyl]pentanedioic acid
CID 174656993
methyl 3-[methyl-[[5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-oxo-λ6-sulfanylidene]propanoate
CID 91663797
3-[[5-[4-[2-fluoro-5-[2-(3-methylphenyl)acetyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propanoic acid
CID 147636637

Frequently Asked Questions

What is the IUPAC name of 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid?
The IUPAC name of 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid (CID 123939095) is 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid?
The canonical SMILES for 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid is CCNC(=O)CC(CCC(=O)O)NC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1.
What is the InChIKey of 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid?
The InChIKey is JVHOVXXGQUNSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN6O6/c1-3-34-29(40)15-22(7-10-30(41)42)37-31(43)20-14-27(36-18-20)28-17-24(11-12-35-28)45-23-8-9-26(25(33)16-23)39-32(44)38-21-6-4-5-19(2)13-21/h4-6,8-9,11-14,16-18,22,36H,3,7,10,15H2,1-2H3,(H,34,40)(H,37,43)(H,41,42)(H2,38,39,44).
What are the key properties of 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid?
6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 616.65 g/mol, XLogP of 5.45, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethylamino)-4-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 123939095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).