N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide

C22H15ClFN3O2S — CID 166545453

IUPACN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide
SMILESNc1nccc(Oc2ccc(NC(=O)c3ccc(-c4ccccc4)s3)cc2F)c1Cl
InChIInChI=1S/C22H15ClFN3O2S/c23-20-17(10-11-26-21(20)25)29-16-7-6-14(12-15(16)24)27-22(28)19-9-8-18(30-19)13-4-2-1-3-5-13/h1-12H,(H2,25,26)(H,27,28)
InChIKeyZQWGIJXEPITGRX-UHFFFAOYSA-N
MW439.90 g/mol
LogP6.23
Rot. Bonds5

About N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide

N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide (PubChem CID 166545453) has the molecular formula C22H15ClFN3O2S and a molecular weight of 439.90 g/mol. Its IUPAC name is N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide
PubChem CID166545453
Molecular FormulaC22H15ClFN3O2S
Molecular Weight439.90 g/mol
Exact Mass439.06
IUPAC NameN-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide
SMILESNc1nccc(Oc2ccc(NC(=O)c3ccc(-c4ccccc4)s3)cc2F)c1Cl
InChIInChI=1S/C22H15ClFN3O2S/c23-20-17(10-11-26-21(20)25)29-16-7-6-14(12-15(16)24)27-22(28)19-9-8-18(30-19)13-4-2-1-3-5-13/h1-12H,(H2,25,26)(H,27,28)
InChIKeyZQWGIJXEPITGRX-UHFFFAOYSA-N
XLogP6.23
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide (CID 166545453) is N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide is Nc1nccc(Oc2ccc(NC(=O)c3ccc(-c4ccccc4)s3)cc2F)c1Cl.
What is the InChIKey of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide?
The InChIKey is ZQWGIJXEPITGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFN3O2S/c23-20-17(10-11-26-21(20)25)29-16-7-6-14(12-15(16)24)27-22(28)19-9-8-18(30-19)13-4-2-1-3-5-13/h1-12H,(H2,25,26)(H,27,28).
What are the key properties of N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide?
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide has a molecular weight of 439.90 g/mol, XLogP of 6.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 166545453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).