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

C26H24FN5O3 — CID 51000884

IUPACN-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
SMILESCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1
InChIInChI=1S/C26H24FN5O3/c1-3-28-25(33)17-12-23(30-15-17)24-14-20(9-10-29-24)35-19-7-8-22(21(27)13-19)32-26(34)31-18-6-4-5-16(2)11-18/h4-15,30H,3H2,1-2H3,(H,28,33)(H2,31,32,34)
InChIKeyPXZFHUFQTMBXSX-UHFFFAOYSA-N
MW473.51 g/mol
LogP5.71
Rot. Bonds7

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

N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (PubChem CID 51000884) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
PubChem CID51000884
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
IUPAC NameN-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide
SMILESCCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1
InChIInChI=1S/C26H24FN5O3/c1-3-28-25(33)17-12-23(30-15-17)24-14-20(9-10-29-24)35-19-7-8-22(21(27)13-19)32-26(34)31-18-6-4-5-16(2)11-18/h4-15,30H,3H2,1-2H3,(H,28,33)(H2,31,32,34)
InChIKeyPXZFHUFQTMBXSX-UHFFFAOYSA-N
XLogP5.71
TPSA108.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.71
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-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide (CID 51000884) is N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is CCNC(=O)c1c[nH]c(-c2cc(Oc3ccc(NC(=O)Nc4cccc(C)c4)c(F)c3)ccn2)c1.
What is the InChIKey of N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
The InChIKey is PXZFHUFQTMBXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-3-28-25(33)17-12-23(30-15-17)24-14-20(9-10-29-24)35-19-7-8-22(21(27)13-19)32-26(34)31-18-6-4-5-16(2)11-18/h4-15,30H,3H2,1-2H3,(H,28,33)(H2,31,32,34).
What are the key properties of N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide?
N-ethyl-5-[4-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 5.71, 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-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 51000884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).