7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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

C30H25F2N5O3S — CID 129219930

IUPAC7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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)N4c2cc(-c3cccc(F)c3F)ccc2C)C1
InChIInChI=1S/C30H25F2N5O3S/c1-3-23(38)36-13-5-6-18(15-36)34-28(39)27-26-24-21(11-12-33-29(24)41-27)37(30(40)35-26)22-14-17(10-9-16(22)2)19-7-4-8-20(31)25(19)32/h3-4,7-12,14,18H,1,5-6,13,15H2,2H3,(H,34,39)(H,35,40)/t18-/m1/s1
InChIKeyJZBDJMZCPKNMTH-GOSISDBHSA-N
MW573.63 g/mol
LogP6.14
Rot. Bonds5

About 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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-(2,3-difluorophenyl)-2-methylphenyl]-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 129219930) has the molecular formula C30H25F2N5O3S and a molecular weight of 573.63 g/mol. Its IUPAC name is 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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-(2,3-difluorophenyl)-2-methylphenyl]-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 CID129219930
Molecular FormulaC30H25F2N5O3S
Molecular Weight573.63 g/mol
Exact Mass573.16
IUPAC Name7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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)N4c2cc(-c3cccc(F)c3F)ccc2C)C1
InChIInChI=1S/C30H25F2N5O3S/c1-3-23(38)36-13-5-6-18(15-36)34-28(39)27-26-24-21(11-12-33-29(24)41-27)37(30(40)35-26)22-14-17(10-9-16(22)2)19-7-4-8-20(31)25(19)32/h3-4,7-12,14,18H,1,5-6,13,15H2,2H3,(H,34,39)(H,35,40)/t18-/m1/s1
InChIKeyJZBDJMZCPKNMTH-GOSISDBHSA-N
XLogP6.14
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.63
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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-(2,3-difluorophenyl)-2-methylphenyl]-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 129219930) is 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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-(2,3-difluorophenyl)-2-methylphenyl]-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-(2,3-difluorophenyl)-2-methylphenyl]-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)N4c2cc(-c3cccc(F)c3F)ccc2C)C1.
What is the InChIKey of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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 JZBDJMZCPKNMTH-GOSISDBHSA-N. The full InChI is InChI=1S/C30H25F2N5O3S/c1-3-23(38)36-13-5-6-18(15-36)34-28(39)27-26-24-21(11-12-33-29(24)41-27)37(30(40)35-26)22-14-17(10-9-16(22)2)19-7-4-8-20(31)25(19)32/h3-4,7-12,14,18H,1,5-6,13,15H2,2H3,(H,34,39)(H,35,40)/t18-/m1/s1.
What are the key properties of 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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-(2,3-difluorophenyl)-2-methylphenyl]-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 573.63 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2,3-difluorophenyl)-2-methylphenyl]-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 129219930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).