7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H23FN6O4S — CID 129223233

IUPAC7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3F)cn2)C1
InChIInChI=1S/C28H23FN6O4S/c1-2-22(36)34-13-5-6-16(15-34)32-26(37)25-24-23-19(11-12-30-27(23)40-25)35(28(38)33-24)21-10-9-17(14-31-21)39-20-8-4-3-7-18(20)29/h2-4,7-12,14,16H,1,5-6,13,15H2,(H,32,37)(H,33,38)/t16-/m1/s1
InChIKeyNGZKXLDJKWSLDF-MRXNPFEDSA-N
MW558.60 g/mol
LogP5.21
Rot. Bonds6

About 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129223233) has the molecular formula C28H23FN6O4S and a molecular weight of 558.60 g/mol. Its IUPAC name is 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID129223233
Molecular FormulaC28H23FN6O4S
Molecular Weight558.60 g/mol
Exact Mass558.15
IUPAC Name7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3F)cn2)C1
InChIInChI=1S/C28H23FN6O4S/c1-2-22(36)34-13-5-6-16(15-34)32-26(37)25-24-23-19(11-12-30-27(23)40-25)35(28(38)33-24)21-10-9-17(14-31-21)39-20-8-4-3-7-18(20)29/h2-4,7-12,14,16H,1,5-6,13,15H2,(H,32,37)(H,33,38)/t16-/m1/s1
InChIKeyNGZKXLDJKWSLDF-MRXNPFEDSA-N
XLogP5.21
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129223233) is 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3F)cn2)C1.
What is the InChIKey of 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is NGZKXLDJKWSLDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H23FN6O4S/c1-2-22(36)34-13-5-6-16(15-34)32-26(37)25-24-23-19(11-12-30-27(23)40-25)35(28(38)33-24)21-10-9-17(14-31-21)39-20-8-4-3-7-18(20)29/h2-4,7-12,14,16H,1,5-6,13,15H2,(H,32,37)(H,33,38)/t16-/m1/s1.
What are the key properties of 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 558.60 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2-fluorophenoxy)-2-pyridinyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129223233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).