(E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid

C25H18FN5O3 — CID 118064062

IUPAC(E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Nc2cc(C(=O)Nc3cncc(-c4ccccc4F)c3)ccn2)nc1
InChIInChI=1S/C25H18FN5O3/c26-21-4-2-1-3-20(21)18-11-19(15-27-14-18)30-25(34)17-9-10-28-23(12-17)31-22-7-5-16(13-29-22)6-8-24(32)33/h1-15H,(H,30,34)(H,32,33)(H,28,29,31)/b8-6+
InChIKeySIQDYYXCJWRGEP-SOFGYWHQSA-N
MW455.45 g/mol
LogP4.77
Rot. Bonds7

About (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 118064062) has the molecular formula C25H18FN5O3 and a molecular weight of 455.45 g/mol. Its IUPAC name is (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID118064062
Molecular FormulaC25H18FN5O3
Molecular Weight455.45 g/mol
Exact Mass455.14
IUPAC Name(E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Nc2cc(C(=O)Nc3cncc(-c4ccccc4F)c3)ccn2)nc1
InChIInChI=1S/C25H18FN5O3/c26-21-4-2-1-3-20(21)18-11-19(15-27-14-18)30-25(34)17-9-10-28-23(12-17)31-22-7-5-16(13-29-22)6-8-24(32)33/h1-15H,(H,30,34)(H,32,33)(H,28,29,31)/b8-6+
InChIKeySIQDYYXCJWRGEP-SOFGYWHQSA-N
XLogP4.77
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid (CID 118064062) is (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Nc2cc(C(=O)Nc3cncc(-c4ccccc4F)c3)ccn2)nc1.
What is the InChIKey of (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is SIQDYYXCJWRGEP-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H18FN5O3/c26-21-4-2-1-3-20(21)18-11-19(15-27-14-18)30-25(34)17-9-10-28-23(12-17)31-22-7-5-16(13-29-22)6-8-24(32)33/h1-15H,(H,30,34)(H,32,33)(H,28,29,31)/b8-6+.
What are the key properties of (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 455.45 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[[4-[[5-(2-fluorophenyl)-3-pyridinyl]carbamoyl]-2-pyridinyl]amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 118064062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).