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

C26H22FN5O5 — CID 51000885

IUPAC2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C26H22FN5O5/c1-15-3-2-4-17(9-15)31-26(36)32-21-6-5-18(11-20(21)27)37-19-7-8-28-23(12-19)22-10-16(13-29-22)25(35)30-14-24(33)34/h2-13,29H,14H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyBHOKICBHDXFHEH-UHFFFAOYSA-N
MW503.49 g/mol
LogP4.77
Rot. Bonds8

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

2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid (PubChem CID 51000885) has the molecular formula C26H22FN5O5 and a molecular weight of 503.49 g/mol. Its IUPAC name is 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
PubChem CID51000885
Molecular FormulaC26H22FN5O5
Molecular Weight503.49 g/mol
Exact Mass503.16
IUPAC Name2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)cc2F)c1
InChIInChI=1S/C26H22FN5O5/c1-15-3-2-4-17(9-15)31-26(36)32-21-6-5-18(11-20(21)27)37-19-7-8-28-23(12-19)22-10-16(13-29-22)25(35)30-14-24(33)34/h2-13,29H,14H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36)
InChIKeyBHOKICBHDXFHEH-UHFFFAOYSA-N
XLogP4.77
TPSA145.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.49
LogP ≤ 54.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 49830591
CID 49830591
CID 53484071
CID 53484071
CID 71534761
CID 71534761
CID 50915113
CID 50915113
CID 51000803
CID 51000803
CID 51000804
CID 51000804
CID 51000881
CID 51000881
CID 51000882
CID 51000882
CID 51000883
CID 51000883
CID 51000884
CID 51000884
CID 51000959
CID 51000959
CID 51000960
CID 51000960

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid (CID 51000885) is 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid is Cc1cccc(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)NCC(=O)O)c[nH]4)c3)cc2F)c1.
What is the InChIKey of 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
The InChIKey is BHOKICBHDXFHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5/c1-15-3-2-4-17(9-15)31-26(36)32-21-6-5-18(11-20(21)27)37-19-7-8-28-23(12-19)22-10-16(13-29-22)25(35)30-14-24(33)34/h2-13,29H,14H2,1H3,(H,30,35)(H,33,34)(H2,31,32,36).
What are the key properties of 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid?
2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid has a molecular weight of 503.49 g/mol, XLogP of 4.77, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 51000885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).