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

C32H28F3N5O4S — CID 175146997

IUPAC5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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(Oc3ccccc3)cc2C(F)(F)F)C1
InChIInChI=1S/C32H28F3N5O4S/c1-2-23(41)40-13-12-16(15-40)39-30(43)28-25-24-20(10-11-22(36)27(24)45-28)31(38,29(42)26(25)37)19-9-8-18(14-21(19)32(33,34)35)44-17-6-4-3-5-7-17/h2-11,14,16,26H,1,12-13,15,36-38H2,(H,39,43)
InChIKeyRJYIRENYSVXOOP-UHFFFAOYSA-N
MW635.67 g/mol
LogP4.60
Rot. Bonds6

About 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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 175146997) has the molecular formula C32H28F3N5O4S and a molecular weight of 635.67 g/mol. Its IUPAC name is 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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 CID175146997
Molecular FormulaC32H28F3N5O4S
Molecular Weight635.67 g/mol
Exact Mass635.18
IUPAC Name5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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(Oc3ccccc3)cc2C(F)(F)F)C1
InChIInChI=1S/C32H28F3N5O4S/c1-2-23(41)40-13-12-16(15-40)39-30(43)28-25-24-20(10-11-22(36)27(24)45-28)31(38,29(42)26(25)37)19-9-8-18(14-21(19)32(33,34)35)44-17-6-4-3-5-7-17/h2-11,14,16,26H,1,12-13,15,36-38H2,(H,39,43)
InChIKeyRJYIRENYSVXOOP-UHFFFAOYSA-N
XLogP4.60
TPSA153.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.67
LogP ≤ 54.60
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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7,11-triamino-7-(2-chloro-4-phenoxyphenyl)-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 175131538
5,7,11-triamino-N-(1-methylpiperidin-3-yl)-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175135921
5,7,11-triamino-6-oxo-7-(3-phenoxyphenyl)-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134540
5,7,11-triamino-6-oxo-7-(2-phenoxypyrimidin-5-yl)-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 175134193
N-[(3R)-1-[(5R,7R)-5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carbonyl]pyrrolidin-3-yl]prop-2-enamide
CID 175138047
5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[1-[2-(trifluoromethyl)prop-2-enoyl]piperidin-3-yl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175138277
5,7,11-triamino-6-oxo-7-(3-phenylphenyl)-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 175143057
5,7,11-triamino-N-[(3S,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175357768
5,7,11-triamino-7-(2-methyl-4-phenoxyphenyl)-6-oxo-N-[(1R,3R)-3-(prop-2-enoylamino)cyclopentyl]-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175149255
5,7,11-triamino-N-[(3S,4S)-4-methoxy-1-prop-2-enoylpyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175147003
5,7,11-triamino-N-[(3S,4S)-4-hydroxy-1-prop-2-enoylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175139598
5,7,11-triamino-N-[1-[2-(methylamino)acetyl]piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175147065

Frequently Asked Questions

What is the IUPAC name of 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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 175146997) is 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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(Oc3ccccc3)cc2C(F)(F)F)C1.
What is the InChIKey of 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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 RJYIRENYSVXOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O4S/c1-2-23(41)40-13-12-16(15-40)39-30(43)28-25-24-20(10-11-22(36)27(24)45-28)31(38,29(42)26(25)37)19-9-8-18(14-21(19)32(33,34)35)44-17-6-4-3-5-7-17/h2-11,14,16,26H,1,12-13,15,36-38H2,(H,39,43).
What are the key properties of 5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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 635.67 g/mol, XLogP of 4.60, 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-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-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 175146997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).