5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

C24H19F2N5O4 — CID 174668410

IUPAC5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESNCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c(F)c2)c1
InChIInChI=1S/C24H19F2N5O4/c25-17-3-1-13(11-27)7-19(17)31-24(34)30-15-2-4-22(18(26)9-15)35-16-5-6-28-21(10-16)20-8-14(12-29-20)23(32)33/h1-10,12,29H,11,27H2,(H,32,33)(H2,30,31,34)
InChIKeySTLPLBUEEFNRMW-UHFFFAOYSA-N
MW479.44 g/mol
LogP4.95
Rot. Bonds7

About 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid

5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 174668410) has the molecular formula C24H19F2N5O4 and a molecular weight of 479.44 g/mol. Its IUPAC name is 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
PubChem CID174668410
Molecular FormulaC24H19F2N5O4
Molecular Weight479.44 g/mol
Exact Mass479.14
IUPAC Name5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid
SMILESNCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c(F)c2)c1
InChIInChI=1S/C24H19F2N5O4/c25-17-3-1-13(11-27)7-19(17)31-24(34)30-15-2-4-22(18(26)9-15)35-16-5-6-28-21(10-16)20-8-14(12-29-20)23(32)33/h1-10,12,29H,11,27H2,(H,32,33)(H2,30,31,34)
InChIKeySTLPLBUEEFNRMW-UHFFFAOYSA-N
XLogP4.95
TPSA142.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 54.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid (CID 174668410) is 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is NCc1ccc(F)c(NC(=O)Nc2ccc(Oc3ccnc(-c4cc(C(=O)O)c[nH]4)c3)c(F)c2)c1.
What is the InChIKey of 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is STLPLBUEEFNRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O4/c25-17-3-1-13(11-27)7-19(17)31-24(34)30-15-2-4-22(18(26)9-15)35-16-5-6-28-21(10-16)20-8-14(12-29-20)23(32)33/h1-10,12,29H,11,27H2,(H,32,33)(H2,30,31,34).
What are the key properties of 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid?
5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 479.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[[5-(aminomethyl)-2-fluorophenyl]carbamoylamino]-2-fluorophenoxy]-2-pyridinyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 174668410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).