5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H29F2N5O4S — CID 175131550

IUPAC5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3c(F)cccc3F)cc2C)C1
InChIInChI=1S/C32H29F2N5O4S/c1-3-23(40)39-12-11-16(14-39)38-31(42)29-25-24-19(9-10-22(35)28(24)44-29)32(37,30(41)26(25)36)18-8-7-17(13-15(18)2)43-27-20(33)5-4-6-21(27)34/h3-10,13,16,26H,1,11-12,14,35-37H2,2H3,(H,38,42)
InChIKeyDUXPMLJQMPZJEC-UHFFFAOYSA-N
MW617.68 g/mol
LogP4.16
Rot. Bonds6

About 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 175131550) has the molecular formula C32H29F2N5O4S and a molecular weight of 617.68 g/mol. Its IUPAC name is 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID175131550
Molecular FormulaC32H29F2N5O4S
Molecular Weight617.68 g/mol
Exact Mass617.19
IUPAC Name5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESC=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3c(F)cccc3F)cc2C)C1
InChIInChI=1S/C32H29F2N5O4S/c1-3-23(40)39-12-11-16(14-39)38-31(42)29-25-24-19(9-10-22(35)28(24)44-29)32(37,30(41)26(25)36)18-8-7-17(13-15(18)2)43-27-20(33)5-4-6-21(27)34/h3-10,13,16,26H,1,11-12,14,35-37H2,2H3,(H,38,42)
InChIKeyDUXPMLJQMPZJEC-UHFFFAOYSA-N
XLogP4.16
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.68
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[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 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 175131550) is 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)N1CCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3c(F)cccc3F)cc2C)C1.
What is the InChIKey of 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is DUXPMLJQMPZJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F2N5O4S/c1-3-23(40)39-12-11-16(14-39)38-31(42)29-25-24-19(9-10-22(35)28(24)44-29)32(37,30(41)26(25)36)18-8-7-17(13-15(18)2)43-27-20(33)5-4-6-21(27)34/h3-10,13,16,26H,1,11-12,14,35-37H2,2H3,(H,38,42).
What are the key properties of 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 617.68 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 175131550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).