N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide

C26H25N5O3 — CID 50915113

IUPACN-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
SMILESCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccn2)c1
InChIInChI=1S/C26H25N5O3/c1-3-27-25(32)18-14-23(29-16-18)24-15-22(11-12-28-24)34-21-9-7-19(8-10-21)30-26(33)31-20-6-4-5-17(2)13-20/h4-16,29H,3H2,1-2H3,(H,27,32)(H2,30,31,33)
InChIKeySJXKDSURXYKBQG-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.57
Rot. Bonds7

About N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide

N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (PubChem CID 50915113) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
PubChem CID50915113
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC NameN-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
SMILESCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccn2)c1
InChIInChI=1S/C26H25N5O3/c1-3-27-25(32)18-14-23(29-16-18)24-15-22(11-12-28-24)34-21-9-7-19(8-10-21)30-26(33)31-20-6-4-5-17(2)13-20/h4-16,29H,3H2,1-2H3,(H,27,32)(H2,30,31,33)
InChIKeySJXKDSURXYKBQG-UHFFFAOYSA-N
XLogP5.57
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (CID 50915113) is N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)cc3)ccn2)c1.
What is the InChIKey of N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The InChIKey is SJXKDSURXYKBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-3-27-25(32)18-14-23(29-16-18)24-15-22(11-12-28-24)34-21-9-7-19(8-10-21)30-26(33)31-20-6-4-5-17(2)13-20/h4-16,29H,3H2,1-2H3,(H,27,32)(H2,30,31,33).
What are the key properties of N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[4-[4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 50915113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).